69218831 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 16 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 4 -1 5 1 1 1 2 2 3 3 4 5 5 6 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 16 17 17 18 19 19 19 20 20 20 6 9 13 19 15 20 5 6 7 8 9 12 10 11 14 13 21 16 22 17 23 15 18 24 16 25 18 26 27 28 29 30 31 32 33 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 4.6783 8.2619 9.2619 4.9889 4.6783 5.2619 3.732 6.2619 3.732 6.7619 6.7619 2.866 7.7619 2.866 8.2619 7.7619 2 2 9.2619 9.7619 6.4519 6.4519 2.866 2.866 8.0719 1.4631 1.4631 9.2619 9.8819 9.2619 9.2249 10.0719 10.2988 -1.1824 1.3544 -0.3776 1.3776 0.4271 -0.3776 0.1224 -0.3776 -0.8776 0.4884 -1.2436 0.6224 0.4884 -1.3776 -0.3776 -1.2436 0.1224 -0.8776 1.3544 -1.2436 1.0253 -1.7806 1.2424 -1.9976 -1.7806 0.4324 -1.1876 0.7344 1.3544 1.9744 -1.5536 -1.7806 -0.9337 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 8 8 9 10 11 12 13 14 15 17 6 9 6 7 9 12 10 11 14 13 16 17 15 18 16 18 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 330 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C072300040000000000000000000000000016000000030600000000000005801F400001E04040000000C0C81DE0232C7B2181408A4032462440083F8A0612A3868983C36EC9A0D26A2E4B19B84302A64C011EAE807B0D0120E20000100000041004000020000008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-3-oxido-1,3-benzothiazol-3-ium IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-3-oxido-1,3-benzothiazol-3-ium IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-3-oxido-1,3-benzothiazol-3-ium IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-3-oxido-1,3-benzothiazol-3-ium IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-3-oxidanidyl-1,3-benzothiazol-3-ium IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-3-oxido-1,3-benzothiazol-3-ium InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H13NO3S/c1-18-12-8-7-10(9-13(12)19-2)15-16(17)11-5-3-4-6-14(11)20-15/h3-9H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RSRURNUZIDQULO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.06161445 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H13NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=[N+](C3=CC=CC=C3S2)[O-])OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=[N+](C3=CC=CC=C3S2)[O-])OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 72.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.06161445 20 0 0 0 0 0 0 0 1 -1