53896427 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 2 3 4 4 5 6 6 7 7 8 9 10 10 10 11 11 13 13 14 15 16 16 17 17 18 18 18 19 20 22 22 22 7 9 14 22 12 21 33 21 8 9 8 11 13 12 12 16 17 14 23 15 24 15 25 19 26 20 27 19 20 21 28 29 30 31 32 1 1 1 1 2 1 1 2 1 2 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 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 6.4103 2.866 8.4939 10.9939 9.4939 6.4103 5.4641 5.4641 6.9939 8.4939 4.5981 7.9939 4.5981 3.732 3.732 9.4939 7.9939 9.4939 9.9939 8.4939 9.9939 2 4.5981 4.5981 3.1951 9.8039 7.3739 10.6139 8.1839 1.69 1.4631 2.31 11.3039 2.4698 2.6651 2.5311 -1.799 -2.6651 0.8603 2.1651 1.1651 1.6651 0.799 2.6651 1.6651 0.6651 2.1651 1.1651 0.799 -0.067 -0.933 -0.067 -0.933 -1.799 2.1651 3.2851 0.0451 0.8551 1.336 -0.067 -0.067 -1.47 2.702 1.8551 1.6281 -2.336 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 10 10 11 13 14 16 17 18 18 7 9 8 9 8 11 13 16 17 14 15 15 19 20 19 20 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 00000371C07A380040000000000000000000000000016000000030600000000000005801F400001E04000800000C0C81DE0232CFB2081608AC03A4F24C0083F8A0672A3848983DB66CD80C26B2E4B5BB84712864C011E8F987B8C8F08E40400004000001008080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(6-methoxy-1,3-benzothiazol-2-yl)-oxomethyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-[(6-methoxy-1,3-benzothiazol-2-yl)carbonyl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methoxy-1,3-benzothiazole-2-carbonyl)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H11NO4S/c1-21-11-6-7-12-13(8-11)22-15(17-12)14(18)9-2-4-10(5-3-9)16(19)20/h2-8H,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 HTZXIABHLHMDQM-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 COC1=CC2=C(C=C1)N=C(S2)C(=O)C3=CC=C(C=C3)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(S2)C(=O)C3=CC=C(C=C3)C(=O)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