60698831 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 8 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 7 7 8 8 8 10 10 11 12 12 13 13 14 14 15 16 16 16 17 17 18 18 19 19 20 9 10 6 8 21 34 21 9 11 7 12 14 16 9 22 23 11 17 18 13 24 15 21 15 25 26 29 30 31 19 27 20 28 20 32 33 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 1 1 2 2 2 1 1 1 2 1 1 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 10.7619 9.2619 4.6783 7.7619 8.2619 6.2619 5.2619 3.732 3.732 8.2619 9.2619 9.2619 9.7619 7.7619 2.866 2.866 2 2 9.7619 6.8445 6.1542 7.9519 9.5719 10.3819 2.866 2.866 7.2249 7.4519 8.2988 1.4631 1.4631 11.0719 1.2377 -0.433 1.299 2.1651 -0.3717 -0.433 -1.299 0.433 0.433 0.933 -0.067 0.433 0.433 -1.299 -0.433 -2.1651 1.433 -0.567 0.933 -0.067 1.299 0.6451 1.0436 0.9699 -1.836 -0.433 2.053 -1.187 -1.8551 -2.702 -2.4751 1.243 -0.377 1.836 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 10 10 11 12 13 14 17 18 19 9 10 9 11 7 12 14 11 17 18 13 15 15 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 379 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0483F8A0652A3848983D366CD80E26B2E4B59B877928E4C011F8F987DAC8308E40000100000801008000020000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-ylmethoxy)-4-methyl-benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-ylmethoxy)-4-methylbenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-ylmethoxy)-4-methylbenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-ylmethoxy)-4-methylbenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-ylmethoxy)-4-methyl-benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-(1,3-benzothiazol-2-ylmethoxy)-4-methyl-benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H13NO3S/c1-10-6-7-11(16(18)19)8-13(10)20-9-15-17-12-4-2-3-5-14(12)21-15/h2-8H,9H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FBBOCRHGVGKFFB-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.06161445 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H13NO3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)O)OCC2=NC3=CC=CC=C3S2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)O)OCC2=NC3=CC=CC=C3S2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 87.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 299.06161445 21 0 0 0 0 0 0 0 1 -1