618076-75-8
2-[(1,3-BENZODIOXOL-5-YLMETHYL)AMINO]-9-METHYL-3-[(Z)-[4-OXO-3-(2-PHENYLETHYL)-2-THIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL]-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE
Name2-[(1,3-BENZODIOXOL-5-YLMETHYL)AMINO]-9-METHYL-3-[(Z)-[4-OXO-3-(2-PHENYLETHYL)-2-THIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL]-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE
pro_formulaC29 H24 N4 O4 S2
1Identification
【Name】
2-[(1,3-BENZODIOXOL-5-YLMETHYL)AMINO]-9-METHYL-3-[(Z)-[4-OXO-3-(2-PHENYLETHYL)-2-THIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL]-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE
【CAS】
【MDL】
MFCD03212815
【中文同义词】
【EnglishSynonyms】
【pro_formula】
C29 H24 N4 O4 S2
【pro_molWeight】
556.665
【Inchi】
InChI=1S/C29H24N4O4S2/c1-18-6-5-12-32-26(18)31-25(30-16-20-9-10-22-23(14-20)37-17-36-22)21(27(32)34)15-24-28(35)33(29(38)39-24)13-11-19-7-3-2-4-8-19/h2-10,12,14-15,30H,11,13,16-17H2,1H3/b24-15-
【InChIKey】
InChIKey=WDGUHOKDMVABJK-IWIPYMOSSA-N
【SMILES】
Cc1cccn2c1nc(c(c2=O)/C=C\3/C(=O)N(C(=S)S3)CCc4ccccc4)NCc5ccc6c(c5)OCO6
【MOL File】
2-[(1,3-BENZODIOXOL-….mol
2ChemicalProperties
【ComputedProperties】
pro_donors:1
pro_acceptors:8
XLogP3:3.0
Bulk/Fine:F
3MaterialMSDS
4CMLFile
2-[(1,3-BENZODIOXOL-5-YLMETHYL)AMINO]-9-METHYL-3-[(Z)-[4-OXO-3-(2-PHENYLETHYL)-2-THIOXO-1,3-THIAZOLIDIN-5-YLIDENE]METHYL]-4H-PYRIDO[1,2-A]PYRIMIDIN-4-ONE.cml