16193843 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 16 16 8 8 8 7 7 7 7 6 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 1 1 2 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 10 10 11 11 12 12 12 13 13 13 15 16 16 18 18 18 19 20 20 20 23 24 25 25 26 26 27 27 28 11 14 8 17 23 24 21 22 14 15 17 17 21 14 15 42 11 12 13 29 30 31 32 33 34 35 36 37 16 19 21 19 22 24 38 22 23 25 26 39 27 40 28 41 28 43 44 1 1 1 1 1 1 2 2 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 2 1 1 16 15 21 19 38 18 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 37 38 39 40 41 42 43 44 10.253 9.9424 4.666 6.3981 4.666 8.9962 8.1301 10.526 8.1301 11.5422 11.2315 12.5207 10.8744 9.9424 8.1301 7.2641 8.9962 5.5321 6.3981 3.8 7.2641 4.666 3.8 5.5321 2.9061 2.9061 2 2 11.7348 11.2521 11.8454 12.6486 13.1274 12.3929 11.3358 10.4603 10.4129 6.3981 6.069 2.9132 2.9132 8.6671 1.4643 1.4643 0.4444 -2.1156 -2.3108 -2.3108 0.6892 -0.8108 -2.3108 -1.3108 0.6892 1.6012 0.6507 1.8074 2.3455 -0.5061 -0.3108 -0.8108 -1.8108 -0.8108 -0.3108 -0.8108 -1.8108 -0.3108 -1.8108 -1.8108 -0.2762 -2.3455 -0.79 -1.8316 2.1905 0.031 0.5633 1.2007 1.9352 2.4141 2.7595 2.8069 1.9314 0.3092 -2.1208 0.3438 -2.9654 0.9992 -0.4779 -2.1437 8 8 8 8 8 8 8 8 8 8 8 3 3 18 18 20 20 20 23 25 26 27 23 24 22 24 22 23 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 859 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07BB000600000000000000000000000000100000000304080000000000040810000001E04104000000D04A5D802B30683400408A802A3723400821801E420100988012608D80C263EA47D1A84316024E01108A98788C8A08E00000000000800000000000000100000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6Z)-5-imino-3-isobutylsulfanyl-6-[(4-oxochromen-3-yl)methylene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6Z)-5-imino-3-(2-methylpropylthio)-6-[(4-oxo-1-benzopyran-3-yl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6<I>Z</I>)-5-imino-3-(2-methylpropylsulfanyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6Z)-5-imino-3-(2-methylpropylsulfanyl)-6-[(4-oxochromen-3-yl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6Z)-5-azanylidene-3-(2-methylpropylsulfanyl)-6-[(4-oxidanylidenechromen-3-yl)methylidene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (6Z)-5-imino-3-(isobutylthio)-6-[(4-ketochromen-3-yl)methylene]-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H16N4O3S2/c1-10(2)9-27-19-22-28-18-21-17(25)13(16(20)23(18)19)7-11-8-26-14-6-4-3-5-12(14)15(11)24/h3-8,10,20H,9H2,1-2H3/b13-7-,20-16? InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 YDZOSJKXWVVGJE-DTGSLFFUSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.06638273 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H16N4O3S2 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CSC1=NSC2=NC(=O)C(=CC3=COC4=CC=CC=C4C3=O)C(=N)N21 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)CSC1=NSC2=NC(=O)/C(=C\C3=COC4=CC=CC=C4C3=O)/C(=N)N21 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 146 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 412.06638273 28 0 0 0 1 1 0 0 1 -1