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N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide

Formula:C25H21N5O4S2 Mutagenic:high Tumorigenic:none Reproductive Effective:none N-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide is not a drug-like molecule.
MolNameN-[(Z)-(3-nitrophenyl)methylideneamino]-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
MolecularFormulaC25H21N5O4S2
Smiles[O-][N+](c1cccc(/C=N\NC(CSC(N2c3ccccc3)=Nc(sc3c4CCCC3)c4C2=O)=O)c1)=O
InChIInChI=1S/C25H21N5O4S2/c31-21(28-26-14-16-7-6-10-18(13-16)30(33)34)15-35-25-27-23-22(19-11-4-5-12-20(19)36-23)24(32)29(25)17-8-2-1-3-9-17/h1-3,6-10,13-14H,4-5,11-12,15H2,(H,28,31)
InChIKBGYCRFXUUDIROV-UHFFFAOYSA-N
TotalMolweight519.605
Molweight519.605
MonoisotopicMass519.103495
CLogP4.5019
CLogS-7.837
H Acceptors9
H Donors1
TotalSurfaceArea376.67
Relative PSA0.35145
PolarSurfaceArea173.49
Druglikeness-2.5909
Mutagenichigh
Tumorigenicnone
Reproductive Effectivenone
Irritantnone
Nasty Functionsaromatic nitro; acyl-hydrazone; imine/hydrazone of aldehyde
Shape Index0.5
Fragments1
Non HAtoms36
NonCHAtoms11
Electronegative Atoms11
Rotatable Bond7
Rings Closures5
Small Rings5
Aromatic Rings3
Aromatic Atoms17
Sp3Atoms7
Symmetricatoms2
Amides1
AcidicOxygens1
StereoCon

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