46943132 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 16 8 7 6 6 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 5 5 6 6 7 7 7 8 10 11 11 12 13 13 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 10 12 9 14 7 34 8 9 6 8 12 10 13 9 11 23 14 15 16 17 24 18 25 26 19 27 20 28 21 29 19 30 31 22 32 22 33 35 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 7 3 9 11 23 3 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 4.6783 5.9422 3.7066 4.4026 4.6783 3.732 4.6844 4.9889 4.9917 3.732 5.3548 5.2619 2.866 5.9405 2.866 6.3326 5.0474 2 2 7.003 5.7178 6.6956 4.2687 5.8819 2.866 6.4415 2.866 6.5231 4.4412 1.4631 1.4631 7.6092 5.5273 3.516 7.1113 -3.685 0.1824 1.6543 -0.3149 -2.0755 -2.3802 1.4447 -1.125 0.4931 -3.3802 2.1866 -2.8802 -1.8802 -0.8176 -3.8802 1.977 3.1382 -2.3802 -3.3802 2.719 3.8802 3.6706 0.9846 -2.8802 -1.2602 -1.1829 -4.5002 1.387 3.2682 -2.0702 -3.6902 2.5891 4.4702 2.2442 4.1306 8 8 8 8 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 1 1 2 2 4 4 5 5 6 6 7 8 10 11 11 13 15 16 17 18 20 21 10 12 9 14 8 9 6 12 10 13 3 14 15 16 17 18 19 20 21 19 22 22 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 374 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07A200060000000000000000000000000016240000030600000000000004801FC00001E04000800000C1CA5DE02B081D2081208A4032462440483F0A0610A3848883C302C980A36A2A0911184700864C001B8980790C0E00E80000000000400000000000000080000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(benzothiophen-3-yl)thiazol-2-yl]-phenyl-methanol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1-benzothiophen-3-yl)-2-thiazolyl]-phenylmethanol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethanol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenylmethanol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(1-benzothiophen-3-yl)-1,3-thiazol-2-yl]-phenyl-methanol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [4-(benzothiophen-3-yl)thiazol-2-yl]-phenyl-methanol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H13NOS2/c20-17(12-6-2-1-3-7-12)18-19-15(11-22-18)14-10-21-16-9-5-4-8-13(14)16/h1-11,17,20H InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZEUJBMPUKIFLKO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.04385639 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H13NOS2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(C2=NC(=CS2)C3=CSC4=CC=CC=C43)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC=C(C=C1)C(C2=NC(=CS2)C3=CSC4=CC=CC=C43)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 89.6 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 323.04385639 22 1 0 1 0 0 0 0 1 -1