5927555 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 36 16 8 7 7 7 7 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 1 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 10 10 12 12 12 13 13 14 14 15 15 16 16 17 18 19 19 19 20 20 20 7 11 9 9 10 21 8 11 17 19 20 11 17 8 9 12 13 14 22 23 24 15 25 16 26 18 27 18 28 29 30 31 32 33 34 35 36 1 1 2 1 1 1 1 2 1 1 1 1 2 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 6 -1 11 17 29 5 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 33 34 35 36 2.923 4.5981 2.866 4.232 4.0455 2.6443 3.732 4.5411 3.732 2.866 3.232 5.4921 2 3.732 2 3.732 3.051 2.866 4.4523 4.6333 2.3291 5.3005 6.0818 5.6837 1.4631 4.269 1.4631 4.269 2.6866 2.866 5.0187 4.7044 3.8859 4.1317 4.9977 5.1349 0.698 -1.3897 -1.3897 1.6491 3.4762 2.4581 0.1103 0.698 -0.8897 -2.3897 1.6491 0.389 -2.8897 -2.8897 -3.8897 -3.8897 3.3717 -4.3897 4.3897 2.6672 -1.0797 -0.2006 0.1974 0.9787 -2.5797 -2.5797 -4.1997 -4.1997 3.8733 -5.0097 4.1376 4.9561 4.6419 2.3028 2.1656 3.0316 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 7 10 10 13 14 15 16 7 11 8 11 8 13 14 15 16 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 355 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073A00040000000000000000000000000016000000030000000000000000001C000001E0410000000080881D60433D193C81008AC012573740082F0A9650A380998153864C888203AE0D191842188609402C8C9671000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-dimethylaminomethyleneamino]-4-methyl-N-phenyl-thiazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-dimethylaminomethylideneamino]-4-methyl-N-phenyl-5-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(<I>Z</I>)-dimethylaminomethylideneamino]-4-methyl-<I>N</I>-phenyl-1,3-thiazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-dimethylaminomethylideneamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-dimethylaminomethylideneamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[(Z)-dimethylaminomethyleneamino]-4-methyl-N-phenyl-thiazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N4OS/c1-10-12(20-14(16-10)15-9-18(2)3)13(19)17-11-7-5-4-6-8-11/h4-9H,1-3H3,(H,17,19)/b15-9- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YUCOSNPWCIXKKP-DHDCSXOGSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.10448232 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N4OS Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)N=CN(C)C)C(=O)NC2=CC=CC=C2 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)/N=C\N(C)C)C(=O)NC2=CC=CC=C2 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 85.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 288.10448232 20 0 0 0 1 1 0 0 1 -1