100879 <common-name>3-[2-(Pyrrolidin-1-yl)ethoxy]-1,2-benzisothiazole</common-name> <description>3-[2-(Pyrrolidin-1-yl)ethoxy]-1,2-benzisothiazole belongs to the benzothiazoles, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C13H16N2OS and an average molecular weight of 248.34 g/mol.</description> <cas>94087-35-1</cas> <pubchem-id>16205957</pubchem-id> <chemical-formula>C13H16N2OS</chemical-formula> <weight nil="true"/> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2026-04-05T08:07:14Z</created-at> <updated-at type="dateTime">2026-04-05T08:07:14Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>C(CN1CCCC1)OC1=NSC2=CC=CC=C12</moldb-smiles> <moldb-formula>C13H16N2OS</moldb-formula> <moldb-inchi>InChI=1/C13H16N2OS/c1-2-6-12-11(5-1)13(14-17-12)16-10-9-15-7-3-4-8-15/h1-2,5-6H,3-4,7-10H2</moldb-inchi> <moldb-inchikey>HREWNDJVZGCYKC-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">248.34</moldb-average-mass> <moldb-mono-mass type="decimal">248.0983341</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM096772</chemdb-id> <dsstox-id>DTXSID00916556</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00064006</susdat-id> <iupac nil="true"/> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <kingdom>Organic compounds</kingdom> <superklass>Organoheterocyclic compounds</superklass> <klass>Benzothiazoles</klass> <subklass nil="true"/> <paper-count type="integer">0</paper-count> <sync-id>CED0078612</sync-id> <structure-inchikey>HREWNDJVZGCYKC-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>4000000000200000080000000002000000000000000000000000000000000000000000000000000000000000000200000400000000010000400400000000020000400000000000000000000000000000000001000010000000000000000000000000000000000000000000000040000000002010000000080000000000000080000000000000080000000000000400040000000010000000000000000000000000000000000000004000008000000000200000108000000a000000000000000000000040000000000000000000000000000000000000000000200000000010000000000800000000040000000000000000000000000000002000000000000</structure-fingerprint> <structure-pattern-fingerprint>400200000102020200000000014828000100040000052080003420400200020c400680500080000000004108008008002c204025008c30010002647000a00000c4110400021010000090100008620000004001d0d001003240000c22800001000c200405004002002101800054340001200680300111e00411182820021100120040001c4c40000808020202080c000a311c04524400150304000a0008400204504300000000c04802000a41137c251002c00000884108481881460008400a10201000044420021301800000040102c004004000020040200d0002040805010000100802000000000000000000022000001000108242000e0000000050008042</structure-pattern-fingerprint> <structure-pickle>ï¾­Þ������������������������€���`�������`������� ������`�������`�������`�������`�������(������@(������@(������@(������@(������@h�������@h�������@h�������@h�������@(����������������������������� � h� h� �h���h�� h� �h���h���h������h���h�B����������� ��� �� ��������������</structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:39:32Z</structure-indexed-at> </compound>