64927381 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 7 7 8 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 6 7 9 11 21 34 21 6 8 9 8 17 18 22 23 12 13 14 15 16 21 24 25 15 26 16 27 28 29 19 30 20 31 20 32 33 1 1 1 1 1 1 2 2 1 1 1 2 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 4.6783 6.7619 12.2619 10.7619 4.6783 5.2619 3.732 3.732 6.2619 9.7619 7.7619 10.7619 9.2619 9.2619 8.2619 8.2619 2.866 2.866 2 2 11.2619 6.8445 6.1542 11.3445 10.6542 9.5719 9.5719 7.9519 7.9519 2.866 2.866 1.4631 1.4631 12.5719 1.6038 -0.067 -0.933 -1.799 -0.0057 0.799 1.299 0.299 0.799 -0.067 -0.067 -0.067 0.799 -0.933 0.799 -0.933 1.799 -0.201 1.299 0.299 -0.933 1.0111 1.4096 0.1451 0.5436 1.336 -1.47 1.336 -1.47 2.419 -0.821 1.609 -0.011 -1.47 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 7 7 8 10 10 11 11 13 14 17 18 19 6 7 6 8 8 17 18 13 14 15 16 15 16 19 20 20 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 358 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A300060000000000000000000000000016000000030600000000000005801F400001E04000800000C0885DE00B0C9B2081208AC0324F24C0083F0A0610A3848983D3064980820B2E0959184600864C001E8C80798C8A08E10000000000001002000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-ylmethylsulfanyl)phenyl]acetic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-ylmethylthio)phenyl]acetic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-ylmethylsulfanyl)phenyl]acetic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-ylmethylsulfanyl)phenyl]acetic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-ylmethylsulfanyl)phenyl]ethanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[4-(1,3-benzothiazol-2-ylmethylthio)phenyl]acetic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO2S2/c18-16(19)9-11-5-7-12(8-6-11)20-10-15-17-13-3-1-2-4-14(13)21-15/h1-8H,9-10H2,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 BFQBNZPOBVLQAA-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.9 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.03877100 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13NO2S2 Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)CSC3=CC=C(C=C3)CC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1=CC=C2C(=C1)N=C(S2)CSC3=CC=C(C=C3)CC(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 104 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.03877100 21 0 0 0 0 0 0 0 1 -1