2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

Formula:C17H13N2O7ClS2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid is a drug-like molecule.

MolName	2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid
MolecularFormula	C17H13N2O7ClS2
Smiles	[O-][N+](c1ccc(/C=C(/C=C(/C(N2C(CCC(O)=O)C(O)=O)=O)\SC2=S)\Cl)cc1)=O
InChI	InChI=1S/C17H13ClN2O7S2/c18-10(7-9-1-3-11(4-2-9)20(26)27)8-13-15(23)19(17(28)29-13)12(16(24)25)5-6-14(21)22/h1-4,7-8,12H,5-6H2,(H,21,22)(H,24,25)/t12-/m0/s1
InChIK	CSOHAXDLWXFPFP-LBPRGKRZSA-N
TotalMolweight	456.882
Molweight	456.882
MonoisotopicMass	455.98527
CLogP	0.7155
CLogS	-4.769
H Acceptors	9
H Donors	2
TotalSurfaceArea	314.74
Relative PSA	0.46
PolarSurfaceArea	198.12
Druglikeness	-4.3424
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	allyl/benzyl chloride; aromatic nitro
Shape Index	0.58621
Fragments	1
Non HAtoms	29
NonCHAtoms	12
Electronegative Atoms	12
StereoCenters	1
Rotatable Bond	8
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	8
Symmetricatoms	2
Amides	1
AcidicOxygens	3
StereoCon	racemate

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1 - 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid | 2 - 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]pentanedioic acid

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