5-[5-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid

Formula:C22H12N2O8S2 Mutagenic:high Tumorigenic:high Reproductive Effective:none 5-[5-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid is a drug-like molecule.

MolName	5-[5-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid
MolecularFormula	C22H12N2O8S2
Smiles	[O-][N+](c1cccc(N(C(/C(/S2)=C\c3ccc(-c4cc(C(O)=O)cc(C(O)=O)c4)o3)=O)C2=S)c1)=O
InChI	InChI=1S/C22H12N2O8S2/c25-19-18(34-22(33)23(19)14-2-1-3-15(9-14)24(30)31)10-16-4-5-17(32-16)11-6-12(20(26)27)8-13(7-11)21(28)29/h1-10H,(H,26,27)(H,28,29)
InChIK	KUQNNBQXOVKGGI-UHFFFAOYSA-N
TotalMolweight	496.475
Molweight	496.475
MonoisotopicMass	496.003508
CLogP	1.8798
CLogS	-6.929
H Acceptors	10
H Donors	2
TotalSurfaceArea	343.8
Relative PSA	0.46216
PolarSurfaceArea	211.26
Druglikeness	-1.2463
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	high
Nasty Functions	aromatic nitro
Shape Index	0.5
Fragments	1
Non HAtoms	34
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	6
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	5
Symmetricatoms	5
Amides	1
AcidicOxygens	3
StereoCon

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1 - 5-[5-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid | 2 - 5-[5-[(E)-[3-(3-nitrophenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzene-1,3-dicarboxylic acid

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