17520 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 3 4 4 4 5 7 7 8 8 9 9 10 3 5 6 6 13 5 6 7 8 9 11 10 12 10 14 15 1 1 2 1 1 1 1 2 2 1 1 1 1 2 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 4.6783 4.9889 5.2619 3.732 3.732 4.6783 2.866 2.866 2 2 2.866 2.866 5.8819 1.4631 1.4631 -1.1824 1.3776 -0.3776 0.1224 -0.8776 0.4271 0.6224 -1.3776 0.1224 -0.8776 1.2424 -1.9976 -0.3776 0.4324 -1.1876 8 8 8 8 8 8 8 8 8 8 1 1 3 4 4 4 5 7 8 9 3 5 6 5 6 7 8 9 10 10 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 160 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0000037180622000400000000000000000000000000160000000300000000000000058010000001E04104000000C0081D8003001804000008802215210008200102400000888190004C80820328095118021006080000889871888008E00000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-benzothiazol-3-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-benzothiazol-3-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-benzothiazol-3-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-benzothiazol-3-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-benzothiazol-3-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 1,2-benzothiazol-3-one InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DMSMPAJRVJJAGA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 1.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 151.00918496 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C7H5NOS Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 151.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)NS2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)C(=O)NS2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 54.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 151.00918496 10 0 0 0 0 0 0 0 1 -1