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

Formula:C21H17N3O6S2 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-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-nitrophenyl)butanamide
MolecularFormula	C21H17N3O6S2
Smiles	[O-][N+](c(cccc1)c1NC(CCCN(C(/C(/S1)=C/c(cc2)cc3c2OCO3)=O)C1=S)=O)=O
InChI	InChI=1S/C21H17N3O6S2/c25-19(22-14-4-1-2-5-15(14)24(27)28)6-3-9-23-20(26)18(32-21(23)31)11-13-7-8-16-17(10-13)30-12-29-16/h1-2,4-5,7-8,10-11H,3,6,9,12H2,(H,22,25)
InChIK	HMJVMHXFMSKZGI-UHFFFAOYSA-N
TotalMolweight	471.513
Molweight	471.513
MonoisotopicMass	471.055877
CLogP	2.2881
CLogS	-6.123
H Acceptors	9
H Donors	1
TotalSurfaceArea	336.9
Relative PSA	0.40665
PolarSurfaceArea	171.08
Druglikeness	-1.0784
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.5625
Fragments	1
Non HAtoms	32
NonCHAtoms	11
Electronegative Atoms	11
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	9
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-nitrophenyl)butanamide | 2 - 4-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(2-nitrophenyl)butanamide

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