648002 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 16 8 8 7 7 7 7 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 2 3 4 4 4 5 5 5 6 7 7 8 8 9 10 11 11 13 13 13 14 15 15 17 17 18 19 20 20 20 6 9 12 16 11 12 21 8 19 22 10 16 19 9 10 12 16 14 15 14 17 20 23 18 24 18 25 26 27 28 29 30 1 1 2 2 1 1 1 1 1 1 2 1 2 2 1 1 1 1 2 2 1 1 1 1 1 2 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 5.2619 4.3211 2.866 5.9674 2.866 4.6783 2 3.732 4.6783 3.732 6.2781 4.9889 5.9209 5.6103 7.2566 2.866 6.8994 7.5673 2 5.2531 6.3815 2.866 5.0036 7.6707 7.092 8.1739 1.4631 5.7145 4.839 4.7916 -1.6756 0.824 -3.6756 0.2859 -0.6756 -2.4803 -2.1756 -1.1756 -0.8708 -2.1756 1.2364 0.0797 2.9313 1.9807 1.4426 -2.6756 3.1375 2.3932 -1.1756 3.6756 -0.1756 -0.0556 1.8529 0.9812 3.7268 2.521 -0.8656 4.0896 4.137 3.2615 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 5 5 6 7 7 8 8 10 11 11 13 13 15 17 6 9 8 19 10 16 19 9 10 16 14 15 14 17 18 18 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 442 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B00040000000000000000000000000016000000030400000000000004001C000001E04104000000C0881DE0433C192C00000AC03257374008300112712000998B5A874D808603AC0DD9194218C609400C8C9471C83000E00000040000000000000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(m-tolyl)-7-oxo-4H-isothiazolo[4,3-d]pyrimidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methylphenyl)-7-oxo-4H-isothiazolo[4,3-d]pyrimidine-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-methylphenyl)-7-oxo-4<I>H</I>-[1,2]thiazolo[4,3-d]pyrimidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methylphenyl)-7-oxo-4H-[1,2]thiazolo[4,3-d]pyrimidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-methylphenyl)-7-oxidanylidene-4H-[1,2]thiazolo[4,3-d]pyrimidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 7-keto-N-(m-tolyl)-4H-isothiazolo[4,3-d]pyrimidine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C13H10N4O2S/c1-7-3-2-4-8(5-7)16-13(19)11-9-10(17-20-11)12(18)15-6-14-9/h2-6H,1H3,(H,16,19)(H,14,15,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZBNUTZPFSZMFFF-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.05244675 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H10N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)NC(=O)C2=C3C(=NS2)C(=O)N=CN3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=CC=C1)NC(=O)C2=C3C(=NS2)C(=O)N=CN3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 112 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 286.05244675 20 0 0 0 0 0 0 0 1 -1