54559524 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 35 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 1 1 2 2 3 3 4 4 5 6 6 7 7 8 9 10 10 11 11 12 12 13 15 15 16 16 17 17 17 18 19 21 21 21 22 22 22 7 9 13 21 14 22 20 35 20 8 9 8 11 12 10 15 16 13 23 14 24 14 18 25 19 26 18 19 20 27 28 29 30 31 32 33 34 1 1 1 1 1 1 1 1 2 1 2 1 2 2 1 2 1 1 1 1 1 2 1 1 2 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 35 5.5443 2 2 10.6279 10.6279 5.5443 4.5981 4.5981 6.1279 7.1279 3.732 3.732 2.866 2.866 7.6279 7.6279 9.1279 8.6279 8.6279 10.1279 2 2 3.732 3.732 7.3179 7.3179 8.9379 8.9379 2.62 2 1.38 1.38 2 2.62 11.2479 0.8047 1 -1 -0.866 0.866 -0.8047 0.5 -0.5 0 0 1 -1 0.5 -0.5 0.866 -0.866 0 0.866 -0.866 0 2 -2 1.62 -1.62 1.403 -1.403 1.403 -1.403 2 2.62 2 -2 -2.62 -2 -0.866 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 12 13 15 16 17 17 7 9 8 9 8 11 12 15 16 13 14 14 18 19 18 19 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 400 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 00000371C07A380040000000000000000000000000016000000030600000000000005801F400001E04000800000C0C81DE0232CFB2081608AC0324F24C0083F8A0652A3848983D36ECD80D26B2E4B59B84712A66C019EAF987B8D8338E40C00006000041008180000C00008200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 4-(5,6-dimethoxy-1,3-benzothiazol-2-yl)benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C16H13NO4S/c1-20-12-7-11-14(8-13(12)21-2)22-15(17-11)9-3-5-10(6-4-9)16(18)19/h3-8H,1-2H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 ZPOJDTDQUGDGJG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.05652907 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C16H13NO4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)N=C(S2)C3=CC=C(C=C3)C(=O)O)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C2C(=C1)N=C(S2)C3=CC=C(C=C3)C(=O)O)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 96.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 315.05652907 22 0 0 0 0 0 0 0 1 -1