59713173 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 34 35 36 37 38 39 40 41 42 43 16 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 10 12 12 13 13 14 14 15 15 16 16 16 17 17 18 18 19 19 20 21 21 22 23 23 24 24 25 6 7 10 11 26 8 11 16 26 42 43 8 12 9 13 14 11 15 17 18 19 27 21 28 20 29 22 30 31 32 33 23 34 24 35 20 36 37 22 38 39 25 40 25 41 26 1 1 1 2 2 1 1 1 1 1 1 1 2 1 2 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 2 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 34 35 36 37 38 39 40 41 42 43 4.883 5.8169 5.749 4.383 4.0169 3.982 5.784 3.7595 6.0065 4.883 5.383 3.2295 6.5365 2.769 6.997 3.9491 5.749 4.017 2.2318 2 7.5342 7.766 5.749 4.0169 4.883 4.883 3.3744 6.3916 2.638 7.128 4.5077 3.6801 3.3905 6.286 3.48 1.7789 1.4083 7.9871 8.3578 6.2859 3.48 4.0169 3.48 1.0142 4.1058 -3.4858 3.2048 -3.4858 1.4481 1.4481 2.423 2.423 0.0142 3.2048 0.7279 0.7279 2.7454 2.7453 4.1058 -0.4858 -0.4858 1.0273 2.0428 1.0272 2.0427 -1.4858 -1.4858 -1.9858 -2.9858 0.1251 0.1251 3.3514 3.3513 4.3748 4.6644 3.8368 -0.1758 -0.1758 0.6038 2.2278 0.6038 2.2278 -1.7958 -1.7958 -4.1058 -3.1758 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 6 6 7 7 8 9 10 10 12 13 14 15 17 18 19 21 23 24 8 12 9 13 14 15 17 18 19 21 20 22 23 24 20 22 25 25 1 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 546 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B30004000000000000000000000000000000000003060C0000580000000015000001E04100000000C0881D80432C183400008880225525000820000250A1008881D0864C8082032E09591842108608600E8C9871888008E10000000000401002000000000080200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-11-ium-11-yl)benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-methyl-6-oxo-11-benzo[b][1,4]benzothiazepin-11-iumyl)benzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-11-ium-11-yl)benzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-11-ium-11-yl)benzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-11-ium-11-yl)benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-keto-5-methyl-benzo[b][1,4]benzothiazepin-11-ium-11-yl)benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C21H16N2O2S/c1-23-17-7-3-5-9-19(17)26(15-12-10-14(11-13-15)20(22)24)18-8-4-2-6-16(18)21(23)25/h2-13H,1H3,(H-,22,24)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 NDQFMNPGIFBFSL-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.10107396 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C21H17N2O2S+ Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2[S+](C3=CC=CC=C3C1=O)C4=CC=C(C=C4)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CN1C2=CC=CC=C2[S+](C3=CC=CC=C3C1=O)C4=CC=C(C=C4)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 64.4 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 361.10107396 26 0 0 0 0 0 0 0 1 -1