66702981 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 16 9 9 9 8 7 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 2 3 4 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 15 16 17 18 19 19 20 22 11 22 21 21 21 9 10 15 22 23 9 13 14 24 25 16 19 15 16 17 18 21 17 26 18 27 20 28 29 30 20 31 32 23 1 1 1 1 1 1 1 1 2 3 1 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 1 1 2 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 10.7404 2 2.366 3.366 7.1962 10.7404 13.3241 5.4641 6.3301 8.0622 9.7942 3.732 5.4641 4.5981 9.7942 8.9282 4.5981 3.732 8.0622 8.9282 2.866 11.3241 12.3241 5.9316 6.7287 6.001 4.5981 8.9282 4.5981 3.1951 7.5252 8.9282 -0.3783 1.817 0.451 2.183 -0.183 -1.9878 -1.183 -0.183 -0.683 -0.683 -0.683 0.817 0.817 -0.683 -1.683 -0.183 1.317 -0.183 -1.683 -2.183 1.317 -1.183 -1.183 -1.158 -1.158 1.127 -1.303 0.437 1.937 -0.493 -1.993 -2.803 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 10 10 11 11 12 12 13 14 15 19 11 22 15 22 13 14 16 19 15 16 17 18 17 18 20 20 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 456 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 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 00000371C07B218040000000000000000000000000016000000030600000000000005801F400001F04000000000C0CA1DE1230C7B2081408B4072462440083F8A0612A3848983C366C980C26A2E4B19B863828E4C011E8E807B0C0300E40400004000001008080000800000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[[4-(trifluoromethyl)phenyl]methoxy]-1,3-benzothiazole-2-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-[4-(trifluoromethyl)benzyl]oxy-1,3-benzothiazole-2-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H9F3N2OS/c17-16(18,19)11-3-1-10(2-4-11)9-22-12-5-6-13-14(7-12)23-15(8-20)21-13/h1-7H,9H2 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RSROHHNHKPIGBZ-UHFFFAOYSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.03876857 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H9F3N2OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1COC2=CC3=C(C=C2)N=C(S3)C#N)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1COC2=CC3=C(C=C2)N=C(S3)C#N)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 74.2 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 334.03876857 23 0 0 0 0 0 0 0 1 -1