17575181 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 45 16 8 8 8 8 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 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 9 9 10 10 10 11 11 11 11 12 12 12 13 13 14 14 15 16 16 16 19 20 20 22 22 23 23 24 24 25 25 26 27 27 17 18 15 21 26 45 28 13 14 15 8 18 19 17 18 21 19 40 41 12 13 29 30 14 31 32 33 34 35 36 16 17 37 38 20 21 22 23 39 24 25 26 42 27 43 28 28 44 1 1 2 2 1 1 2 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 22 20 39 23 24 25 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 45 9.0084 10.592 5.4641 3.732 2 12.092 8.0622 9.0084 7.1962 7.1962 13.6308 13.6308 12.6798 12.6798 11.092 10.592 9.592 8.0622 7.1962 6.3301 6.3301 5.4641 4.5981 4.5981 3.732 3.732 2.866 2.866 13.7598 14.2475 14.2475 13.7598 12.1429 12.932 12.932 12.1429 11.1746 10.4843 5.4641 7.7331 6.6592 5.135 3.732 2.3291 3.1951 -0.8047 -1.732 -1 -2 -1 -0.866 0.5 0.8047 -1 2 -1.366 -0.366 -1.675 -0.057 -0.866 0 0 -0.5 1 0.5 -0.5 1 0.5 -0.5 1 -1 0.5 -0.5 -1.9725 -1.3012 -0.4308 0.2404 -1.985 -2.2414 0.5094 0.253 0.2121 0.6106 1.62 2.31 2.31 -0.81 1.62 0.81 -2.31 8 8 8 8 8 8 8 8 8 8 1 1 7 7 7 8 9 9 19 20 17 18 8 18 19 17 18 21 20 21 0 Compound Canonicalized 5 2010.07.16 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 967 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB800400000000000000000000000000162000000204000000000000040000000001E04180800000C04C1C004010003400208A802A17274029010016020100D0801780048880000208100044000104E008881C20000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-6-[(Z)-(3-hydroxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]-2-(2-oxo-2-pyrrolidin-1-yl-ethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-6-[(Z)-(3-hydroxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-[2-oxo-2-(1-pyrrolidinyl)ethyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-6-[(<I>Z</I>)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-6-[(Z)-(3-hydroxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-azanyl-2-(2-oxidanylidene-2-pyrrolidin-1-yl-ethyl)-6-[(Z)-(3-oxidanyl-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 5-amino-6-[(Z)-(3-hydroxy-4-keto-cyclohexa-2,5-dien-1-ylidene)methyl]-2-(2-keto-2-pyrrolidino-ethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H17N5O4S/c19-16-11(7-10-3-4-12(24)13(25)8-10)17(27)20-18-23(16)21-14(28-18)9-15(26)22-5-1-2-6-22/h3-4,7-8,25H,1-2,5-6,9,19H2/b10-7- InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XZMKRKKKKNCQQY-YFHOEESVSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.10012521 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H17N5O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C(=O)CC2=NN3C(=C(C(=O)N=C3S2)C=C4C=CC(=O)C(=C4)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCN(C1)C(=O)CC2=NN3C(=C(C(=O)N=C3S2)/C=C\4/C=CC(=O)C(=C4)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 154 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 399.10012521 28 0 0 0 1 1 0 0 1 -1