8031245 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 37 38 39 40 17 16 16 8 8 7 7 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 1 1 1 1 1 2 2 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 11 12 14 14 14 15 15 15 17 17 17 19 19 19 20 20 21 21 22 22 23 24 24 25 23 11 16 16 13 18 12 13 14 10 15 16 10 12 18 20 36 11 13 17 18 26 27 19 28 29 30 31 32 33 34 35 21 22 23 37 24 38 25 25 39 40 1 1 1 2 2 2 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 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 33 34 35 36 37 38 39 40 2 10.7404 12.3241 8.9282 6.3301 8.0622 10.7404 8.9282 5.4641 9.7942 9.7942 8.0622 8.9282 7.1962 11.0511 11.3241 7.1962 6.3301 12.0296 4.5981 3.732 4.5981 2.866 3.732 2.866 7.5947 6.7976 10.4373 11.0305 6.8862 6.6592 7.5062 11.9018 12.6363 12.1575 5.4641 3.732 5.135 3.732 2.3291 0.9807 0.7855 -0.0193 1.9807 -0.5193 0.4807 -0.824 -1.0193 0.9807 -0.5193 0.4807 -0.5193 0.9807 0.9807 -1.7745 -0.0193 -1.0193 0.4807 -1.9807 0.4807 0.9807 -0.5193 0.4807 -1.0193 -0.5193 1.4557 1.4557 -1.8619 -2.3942 -0.4823 -1.3293 -1.5562 -2.5874 -2.1086 -1.3741 1.6007 1.6007 -0.8293 -1.6393 -0.8293 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 8 8 10 11 20 20 21 22 23 24 11 16 12 13 10 16 10 12 11 13 21 22 23 24 25 25 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 679 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 00000371C07BB000640000000000000000000000000100000000304000000000000040010000001E0610000000080AC1D02433C083C00008AC00277274008200016107180988009866C8886022C19BB1942008609602C8C8471000000000000000020000000000000004000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chlorophenyl)-2-(3-ethyl-5-methyl-7-oxo-2-thioxo-thiazolo[4,5-d]pyrimidin-6-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chlorophenyl)-2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-6-thiazolo[4,5-d]pyrimidinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(3-chlorophenyl)-2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chlorophenyl)-2-(3-ethyl-5-methyl-7-oxo-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chlorophenyl)-2-(3-ethyl-5-methyl-7-oxidanylidene-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-6-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(3-chlorophenyl)-2-(3-ethyl-7-keto-5-methyl-2-thioxo-thiazolo[4,5-d]pyrimidin-6-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H15ClN4O2S2/c1-3-20-14-13(25-16(20)24)15(23)21(9(2)18-14)8-12(22)19-11-6-4-5-10(17)7-11/h4-7H,3,8H2,1-2H3,(H,19,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CVRPPVMQNOAZLG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.0324958 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H15ClN4O2S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 394.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C(=O)N(C(=N2)C)CC(=O)NC3=CC(=CC=C3)Cl)SC1=S SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN1C2=C(C(=O)N(C(=N2)C)CC(=O)NC3=CC(=CC=C3)Cl)SC1=S 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 2021.05.07 394.0324958 25 0 0 0 0 0 0 0 1 -1