4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)butanamide

Formula:C21H17N3O7S2 Mutagenic:none Tumorigenic:none Reproductive Effective:high 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)butanamide is a drug-like molecule.

MolName	4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)butanamide
MolecularFormula	C21H17N3O7S2
Smiles	[O-][N+](c(cc1)cc(NC(CCCN(C(/C(/S2)=C/c(cc3)cc4c3OCO4)=O)C2=S)=O)c1O)=O
InChI	InChI=1S/C21H17N3O7S2/c25-15-5-4-13(24(28)29)10-14(15)22-19(26)2-1-7-23-20(27)18(33-21(23)32)9-12-3-6-16-17(8-12)31-11-30-16/h3-6,8-10,25H,1-2,7,11H2,(H,22,26)
InChIK	MMCHCWGFGMYKDU-UHFFFAOYSA-N
TotalMolweight	487.512
Molweight	487.512
MonoisotopicMass	487.050792
CLogP	1.9424
CLogS	-5.827
H Acceptors	10
H Donors	2
TotalSurfaceArea	343.25
Relative PSA	0.43729
PolarSurfaceArea	191.31
Druglikeness	-1.0485
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.57576
Fragments	1
Non HAtoms	33
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	10
Amides	2
AcidicOxygens	1
StereoCon

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1 - 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)butanamide | 2 - 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-hydroxy-5-nitrophenyl)butanamide

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