60651688 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 7 9 9 10 11 11 12 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 8 9 6 7 21 34 21 8 10 11 13 8 22 23 10 16 17 14 21 13 15 18 24 15 25 26 19 27 20 28 29 30 31 20 32 33 1 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 2 1 1 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 8.2619 6.7619 4.6783 7.7619 6.2619 5.2619 3.732 3.732 8.2619 9.2619 8.2619 9.2619 9.7619 2.866 2.866 9.7619 2 2 7.7619 6.8445 6.1542 7.9519 9.5719 10.3819 2.866 2.866 10.2988 10.0719 9.2249 1.4631 1.4631 7.9519 2.3052 0.6345 -1.9636 -1.0976 0.6958 0.6345 1.5005 1.5005 2.0005 1.0005 -0.2315 1.5005 1.5005 -0.2315 0.6345 2.5005 0.5005 2.3665 2.0005 1.0005 -1.0976 1.7126 2.1111 2.0375 -0.7685 0.6345 3.1205 -0.1195 2.0565 2.9035 2.6765 2.3105 0.6905 -2.5005 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 9 9 10 11 12 12 14 16 17 19 8 9 8 10 11 13 10 16 17 14 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 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000800000C0CA1DE0232CFB2081608AC0324F24C0483F8A0652A3848983D366CD80E27B6E4B59B877968E5E011F8F98798C8308E40000100000801008000020000100200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(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 2-(1,3-benzothiazol-2-ylmethoxy)-4-methylbenzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethoxy)-4-methylbenzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethoxy)-4-methylbenzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(1,3-benzothiazol-2-ylmethoxy)-4-methyl-benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(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)13(8-10)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 IBCSXPRRTUYAFN-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=CC(=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=CC(=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