2997571 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 41 42 43 44 17 16 8 8 8 7 7 7 7 7 7 6 6 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 8 9 9 10 10 10 11 11 12 12 15 15 15 17 18 18 18 20 20 20 22 22 23 23 24 25 26 26 27 27 28 28 29 25 21 24 14 16 19 12 15 17 13 16 18 14 16 20 13 17 19 21 39 21 22 13 14 19 30 31 32 33 34 35 36 37 38 23 24 25 26 40 27 28 41 29 42 29 43 44 1 1 1 2 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 2 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 41 42 43 44 9.9371 8.531 3.732 2 7.5013 5.5443 3.732 2.866 5.5443 7.1441 8.8646 4.5981 4.5981 3.732 5.855 2.866 6.1279 3.732 6.8335 2 8.1226 9.7315 10.6443 9.5253 10.7472 11.4544 11.66 12.3672 12.47 5.8344 5.2411 6.7479 3.112 3.732 4.352 2.31 1.4631 1.69 6.7301 9.941 11.3906 11.7237 12.8694 13.036 -0.0586 3.0155 0.9845 -2.0155 0.2016 -0.2108 -2.0155 -0.5155 -1.8203 1.8965 1.4323 -0.5155 -1.5155 -0.0155 0.7397 -1.5155 -1.0155 -3.0155 0.9459 -0.0155 2.1027 1.9308 1.5224 2.9093 0.5278 2.1088 0.1194 1.7005 0.7058 1.3594 0.8271 -1.0155 -3.0155 -3.6355 -3.0155 0.5214 0.2945 -0.5525 2.3579 3.3693 2.7256 -0.4973 2.0641 0.4527 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 6 6 7 7 8 8 9 9 11 11 12 12 22 23 23 25 26 27 28 21 24 12 17 13 16 14 16 13 17 21 22 13 14 24 25 26 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 684 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371C07BB000440000000000000000000000000162C000003C400000000000005801F000001E06100000000C0AC5DE24B7B197CC1008AC032773740082F0AD771FB909D835B876D88868AAE1DB31942088689722C888671080800E00000000000100000000000000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-chlorophenyl)thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxo-purin-7-yl)acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-chlorophenyl)-2-thiazolyl]-2-(1,3-dimethyl-2,6-dioxo-7-purinyl)acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-2-[1,3-dimethyl-2,6-bis(oxidanylidene)purin-7-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[4-(2-chlorophenyl)thiazol-2-yl]-2-(2,6-diketo-1,3-dimethyl-purin-7-yl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H15ClN6O3S/c1-23-15-14(16(27)24(2)18(23)28)25(9-20-15)7-13(26)22-17-21-12(8-29-17)10-5-3-4-6-11(10)19/h3-6,8-9H,7H2,1-2H3,(H,21,22,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 IVAWNIXUCBFRKV-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 2021.05.07 430.0614872 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H15ClN6O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.9 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(=O)NC3=NC(=CS3)C4=CC=CC=C4Cl Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 129 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.0614872 29 0 0 0 0 0 0 0 1 -1