2-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-nitrophenolate

Formula:C20H14N3O7S2 Mutagenic:none Tumorigenic:none Reproductive Effective:high 2-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-nitrophenolate is a drug-like molecule.

MolName	2-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-nitrophenolate
MolecularFormula	C20H14N3O7S2
Smiles	[O-]c(ccc([N+]([O-])=O)c1)c1NC(CCN(C(/C(/S1)=C/c(cc2)cc3c2OCO3)=O)C1=S)=O
InChI	InChI=1S/C20H15N3O7S2/c24-14-3-2-12(23(27)28)9-13(14)21-18(25)5-6-22-19(26)17(32-20(22)31)8-11-1-4-15-16(7-11)30-10-29-15/h1-4,7-9,24H,5-6,10H2,(H,21,25)/p-1
InChIK	TYBOMLCZDASDTP-UHFFFAOYSA-M
TotalMolweight	472.477
Molweight	472.477
MonoisotopicMass	472.027317
CLogP	-0.09
CLogS	-5.557
H Acceptors	10
H Donors	1
TotalSurfaceArea	330.67
Relative PSA	0.4575
PolarSurfaceArea	194.14
Druglikeness	-0.1279
Mutagenic	none
Tumorigenic	none
Reproductive Effective	high
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.5625
Fragments	1
Non HAtoms	32
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	9
Amides	2
AcidicOxygens	1
StereoCon

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1 - 2-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-nitrophenolate | 2 - 2-[3-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]propanoylamino]-4-nitrophenolate

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