56642828 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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 13 16 16 16 17 17 19 19 20 20 21 21 22 12 13 14 14 14 15 11 13 8 15 26 18 17 22 18 31 32 12 14 15 16 23 24 25 18 19 20 27 21 28 22 29 30 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 8 -1 7 18 17 10 2 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 5.5202 2 2.642 3.2601 3.8451 4.2111 5.5772 5.5772 7.3092 7.3092 3.9021 4.7111 5.2111 2.9511 4.7111 5.7989 6.4432 6.4432 5.5772 5.5772 6.4432 7.3092 5.2973 6.1633 6.3005 6.1141 5.0402 5.0402 6.4432 7.8461 7.3092 7.8461 -2.4139 -1.7958 -3.0559 -1.1538 -0.3261 -3.3649 -0.3261 0.6739 2.6739 0.6739 -2.4139 -1.8261 -3.3649 -2.1048 -0.8261 -4.1739 2.1739 1.1739 2.6739 3.6739 4.1739 3.6739 -4.5384 -4.6755 -3.8095 -0.6361 2.3639 3.9839 4.7939 3.9839 0.0539 0.9839 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 9 9 11 17 19 20 21 12 13 11 13 17 22 12 19 20 21 22 0 Compound Canonicalized 5 2012.02.08 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 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 00000371C073A1804000000000000000000000000001600000002C000000000000000001E000001F04180000000808C1D6143F81926A1008AC013777740092F0A0750A381AD8353864D80860FAE0D191942188608800E8C9471000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-[amino(2-pyridyl)methylene]amino]-2-methyl-4-(trifluoromethyl)thiazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-[amino(2-pyridinyl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-5-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[(<I>Z</I>)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-[amino(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-[azanyl(pyridin-2-yl)methylidene]amino]-2-methyl-4-(trifluoromethyl)-1,3-thiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[(Z)-[amino(2-pyridyl)methylene]amino]-2-methyl-4-(trifluoromethyl)thiazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H10F3N5OS/c1-6-18-9(12(13,14)15)8(22-6)11(21)20-19-10(16)7-4-2-3-5-17-7/h2-5H,1H3,(H2,16,19)(H,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XACRVKFXGBOELJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.05581562 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H10F3N5OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=C(S1)C(=O)NN=C(C2=CC=CC=N2)N)C(F)(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=NC(=C(S1)C(=O)N/N=C(/C2=CC=CC=N2)\N)C(F)(F)F Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 122 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 329.05581562 22 0 0 0 1 1 0 0 1 -1