71089332 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 8 9 9 10 10 11 11 12 12 13 13 14 15 16 16 16 17 18 20 20 20 21 21 21 6 8 14 20 19 21 19 7 8 7 10 11 9 12 13 14 22 15 23 17 24 18 25 15 26 17 18 19 27 28 29 30 31 32 33 34 1 1 1 1 1 1 2 1 2 2 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 2 1 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 34 6.4103 2.866 11.4939 11.4939 6.4103 5.4641 5.4641 6.9939 7.9939 4.5981 4.5981 8.4939 8.4939 3.732 3.732 9.9939 9.4939 9.4939 10.9939 2 12.4939 4.5981 4.5981 8.1839 8.1839 3.1951 9.8039 9.8039 1.69 1.4631 2.31 12.4939 13.1139 12.4939 0.8047 1 -0.866 0.866 -0.8047 0.5 -0.5 -0 -0 1 -1 0.866 -0.866 0.5 -0.5 -0 0.866 -0.866 -0 0.5 -0.866 1.62 -1.62 1.403 -1.403 -0.81 1.403 -1.403 1.0369 0.19 -0.0369 -1.486 -0.866 -0.246 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 6 7 9 9 10 11 12 13 14 16 16 6 8 7 8 7 10 11 12 13 14 15 17 18 15 17 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 371 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 0 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 00000371C07A300040000000000000000000000000016000000030600000000000005801F400001E04000000000C0C81DE0232CFB2081408AC0324F24C0083F8A0652A3848983D366CD80C26B2E4B59B84312864C011E8E987B8C8308E40400004000001008080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)benzoate 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)benzoic acid methyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)benzoate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)benzoate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 methyl 4-(6-methoxy-1,3-benzothiazol-2-yl)benzoate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(6-methoxy-1,3-benzothiazol-2-yl)benzoic acid methyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO3S/c1-19-12-7-8-13-14(9-12)21-15(17-13)10-3-5-11(6-4-10)16(18)20-2/h3-9H,1-2H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 QQIQDAUYAWDCDP-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.10.14 4.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.06161445 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13NO3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)C(=O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC2=C(C=C1)N=C(S2)C3=CC=C(C=C3)C(=O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 76.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 299.06161445 21 0 0 0 0 0 0 0 1 -1