63098920 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 16 16 8 8 7 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 2 2 3 3 4 5 5 6 6 6 7 7 8 8 8 9 9 10 10 12 12 13 15 15 16 16 17 18 18 19 19 20 20 21 6 11 11 12 14 34 14 11 13 7 8 22 9 10 14 23 24 15 25 16 26 13 18 19 17 27 17 28 29 20 30 21 31 21 32 33 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 6 1 7 8 22 3 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 6.2619 4.6783 6.2619 7.7619 4.6783 6.7619 7.7619 6.2619 8.2619 8.2619 5.2619 3.732 3.732 6.7619 9.2619 9.2619 9.7619 2.866 2.866 2 2 6.1419 5.7869 5.7869 7.9519 7.9519 9.5719 9.5719 10.3819 2.866 2.866 1.4631 1.4631 6.5719 1.5005 2.3052 -1.9636 -1.0976 0.6958 0.6345 0.6345 -0.2315 -0.2315 1.5005 1.5005 2.0005 1.0005 -1.0976 -0.2315 1.5005 0.6345 2.5005 0.5005 2.0005 1.0005 0.6345 0.167 -0.6301 -0.7685 2.0375 -0.7685 2.0375 0.6345 3.1205 -0.1195 2.3105 0.6905 -2.5005 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 6 7 7 9 10 12 12 13 15 16 18 19 20 11 12 11 13 8 9 10 15 16 13 18 19 17 17 20 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 360 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300060000000000000000000000000016000000030600000000000005801F400001E04000800000C0885DE00B0C9B2081208AC0324F24C0083F1A0610A3848983D3064980820B2E0919184600864800048C80798C8A08E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-ylsulfanyl)-3-phenyl-propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-ylthio)-3-phenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-ylsulfanyl)-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-ylthio)-3-phenyl-propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H13NO2S2/c18-15(19)10-14(11-6-2-1-3-7-11)21-16-17-12-8-4-5-9-13(12)20-16/h1-9,14H,10H2,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MIJJUUXDSDZLMV-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.03877100 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H13NO2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CC(=O)O)SC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(CC(=O)O)SC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 315.03877100 21 1 0 1 0 0 0 0 1 -1