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(6Z)-5-imino-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

Formula:C25H22N6O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none (6Z)-5-imino-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
MolName(6Z)-5-imino-6-[[4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2-oxo-2-pyrrolidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
MolecularFormulaC25H22N6O5S
SmilesN=C(/C1=C/c(cc2)ccc2OCc(cc2)ccc2[N+]([O-])=O)N2N=C(CC(N3CCCC3)=O)SC2=NC1=O
InChIInChI=1S/C25H22N6O5S/c26-23-20(24(33)27-25-30(23)28-21(37-25)14-22(32)29-11-1-2-12-29)13-16-5-9-19(10-6-16)36-15-17-3-7-18(8-4-17)31(34)35/h3-10,13,26H,1-2,11-12,14-15H2
InChIKZKOMWFPRFCFRPX-UHFFFAOYSA-N
TotalMolweight518.553
Molweight518.553
MonoisotopicMass518.137239
CLogP1.7584
CLogS-3.698
H Acceptors11
H Donors1
TotalSurfaceArea373.3
Relative PSA0.34747
PolarSurfaceArea169.54
Druglikeness2.1389
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB; aromatic nitro
Shape Index0.62162
Fragments1
Non HAtoms37
NonCHAtoms12
Electronegative Atoms12
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms9
Symmetricatoms6
Amides1
BasicNitrogens1
AcidicOxygens1
StereoCon

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