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3-[(5Z)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid

Formula:C23H20N4O5S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 3-[(5Z)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid is a drug-like molecule.
MolName3-[(5Z)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid
MolecularFormulaC23H20N4O5S2
SmilesOC(CNC(N=C1N2C=CC=C1)=C(/C=C(/C(N1CCC(O)=O)=O)\SC1=S)C2=O)c1ccccc1
InChIInChI=1S/C23H20N4O5S2/c28-16(14-6-2-1-3-7-14)13-24-20-15(21(31)26-10-5-4-8-18(26)25-20)12-17-22(32)27(23(33)34-17)11-9-19(29)30/h1-8,10,12,16,24,28H,9,11,13H2,(H,29,30)/t16-/m0/s1
InChIKPLIIZIOABSEIHJ-INIZCTEOSA-N
TotalMolweight496.567
Molweight496.567
MonoisotopicMass496.087511
CLogP-0.4317
CLogS-4.384
H Acceptors9
H Donors3
TotalSurfaceArea358.35
Relative PSA0.39314
PolarSurfaceArea179.93
Druglikeness6.8637
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionspolar activated DB
Shape Index0.5
Fragments1
Non HAtoms34
NonCHAtoms11
Electronegative Atoms11
StereoCenters1
Rotatable Bond8
Rings Closures4
Small Rings4
Aromatic Rings1
Aromatic Atoms6
Sp3Atoms8
Symmetricatoms2
Amides2
BasicNitrogens1
AcidicOxygens1
StereoConracemate

Request More Details | 3-[(5Z)-5-[[2-[(2-hydroxy-2-phenylethyl)amino]-4-oxopyrido[1,2-a]pyrimidin-3-yl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoic acid


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