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

Formula:C26H24N6O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none (6Z)-5-imino-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is not a drug-like molecule.
MolName(6Z)-5-imino-6-[[4-[(2-nitrophenyl)methoxy]phenyl]methylidene]-2-(2-oxo-2-piperidin-1-ylethyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
MolecularFormulaC26H24N6O5S
SmilesN=C(/C1=C/c(cc2)ccc2OCc(cccc2)c2[N+]([O-])=O)N2N=C(CC(N3CCCCC3)=O)SC2=NC1=O
InChIInChI=1S/C26H24N6O5S/c27-24-20(14-17-8-10-19(11-9-17)37-16-18-6-2-3-7-21(18)32(35)36)25(34)28-26-31(24)29-22(38-26)15-23(33)30-12-4-1-5-13-30/h2-3,6-11,14,27H,1,4-5,12-13,15-16H2
InChIKVUIRRTNOAQMAEC-UHFFFAOYSA-N
TotalMolweight532.58
Molweight532.58
MonoisotopicMass532.152889
CLogP2.1004
CLogS-3.968
H Acceptors11
H Donors1
TotalSurfaceArea387.06
Relative PSA0.33512
PolarSurfaceArea169.54
Druglikeness0.14794
Mutagenicnone
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionstwice activated DB; aromatic nitro
Shape Index0.57895
Fragments1
Non HAtoms38
NonCHAtoms12
Electronegative Atoms12
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings2
Aromatic Atoms12
Sp3Atoms10
Symmetricatoms4
Amides1
BasicNitrogens1
AcidicOxygens1
StereoCon

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