54197807 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 16 8 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 2 3 3 4 4 5 6 6 7 7 8 9 9 9 10 12 12 13 13 14 14 15 15 16 16 16 17 18 19 20 22 22 22 7 10 11 17 30 21 22 21 8 10 8 12 13 11 14 15 11 17 23 18 24 19 25 20 26 19 20 21 18 29 27 28 31 32 33 1 1 2 1 1 1 1 2 1 2 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 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 6.0812 8.1648 2.5369 10.6648 9.1648 6.0812 5.135 5.135 8.1648 6.6648 7.6648 4.269 4.269 9.1648 7.6648 9.1648 3.403 3.403 9.6648 8.1648 9.6648 11.1648 4.269 4.269 9.4748 7.0448 10.2848 7.8548 2.866 2 10.6279 11.4748 11.7018 2.4698 2.5311 2.6651 -1.799 -2.6651 0.8603 2.1651 1.1651 0.799 1.6651 1.6651 2.6651 0.6651 0.799 -0.067 -0.933 2.1651 1.1651 -0.067 -0.933 -1.799 -2.6651 3.2851 0.0451 1.336 -0.067 -0.067 -1.47 0.8551 2.3551 -2.9751 -3.202 -2.3551 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 9 9 12 13 14 15 16 16 17 7 10 8 10 8 12 13 14 15 17 18 19 20 19 20 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 436 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07A380040000000000000000000000000016000000030600000000000005801F400001E04000800000C0C81DE0232CFB2081608AC03A4F24C0083F0A0672A3848983DB66CD80826B2E2B5BB84710864C011E8F987B8C8F08E40400004000001008080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-(6-hydroxy-1,3-benzothiazole-2-carbonyl)benzoate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(6-hydroxy-1,3-benzothiazol-2-yl)-oxomethyl]benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-(6-hydroxy-1,3-benzothiazole-2-carbonyl)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-(6-hydroxy-1,3-benzothiazole-2-carbonyl)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-[(6-oxidanyl-1,3-benzothiazol-2-yl)carbonyl]benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-hydroxy-1,3-benzothiazole-2-carbonyl)benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11NO4S/c1-21-16(20)10-4-2-9(3-5-10)14(19)15-17-12-7-6-11(18)8-13(12)22-15/h2-8,18H,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 PNCBQRXCDHKZOV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.6 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.04087901 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H11NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=CC=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC(=O)C1=CC=C(C=C1)C(=O)C2=NC3=C(S2)C=C(C=C3)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 105 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 313.04087901 22 0 0 0 0 0 0 0 1 -1