60794198 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 6 7 7 8 8 9 9 10 10 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 7 11 11 13 12 34 12 11 14 7 8 22 23 12 24 9 10 15 25 16 26 14 17 18 19 27 19 28 20 29 21 30 31 21 32 33 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 2 2 1 1 1 1 1 1 1 1 2 1 1 7 1 6 12 24 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 6.7619 5.2619 4.6783 7.7619 6.7619 8.2619 7.7619 9.2619 5.2619 6.2619 3.732 3.732 8.2619 9.7619 2.866 2.866 9.2619 2 2 8.3445 7.6542 6.1419 7.1419 9.5719 7.9519 10.3819 2.866 2.866 9.5719 1.4631 1.4631 6.4519 1.232 2.0368 -1.366 -0.5 0.4273 0.366 0.366 -0.5 -1.366 -0.5 1.232 -0.5 1.732 0.7321 -2.232 -1.366 2.232 0.2321 -2.232 1.732 0.7321 0.5781 0.9766 0.366 -1.366 0.0369 -2.769 -1.366 2.8521 -0.3879 -2.769 2.042 0.4221 -1.903 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 2 2 5 5 7 8 8 9 10 13 13 14 15 16 17 18 20 11 13 11 14 6 9 10 15 16 14 17 18 19 19 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 2-(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 2-(1,3-benzothiazol-2-ylthio)-3-phenylpropanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylsulfanyl)-3-phenylpropanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylsulfanyl)-3-phenyl-propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(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)14(10-11-6-2-1-3-7-11)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 YGKNFAGPXBUBML-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.7 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)CC(C(=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)CC(C(=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