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

Formula:C16H11N2O7ClS2 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]butanedioic 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]butanedioic acid
MolecularFormula	C16H11N2O7ClS2
Smiles	[O-][N+](c1ccc(/C=C(/C=C(/C(N2C(CC(O)=O)C(O)=O)=O)\SC2=S)\Cl)cc1)=O
InChI	InChI=1S/C16H11ClN2O7S2/c17-9(5-8-1-3-10(4-2-8)19(25)26)6-12-14(22)18(16(27)28-12)11(15(23)24)7-13(20)21/h1-6,11H,7H2,(H,20,21)(H,23,24)/t11-/m0/s1
InChIK	KPFAYZOKNVQHFR-NSHDSACASA-N
TotalMolweight	442.855
Molweight	442.855
MonoisotopicMass	441.96962
CLogP	0.2611
CLogS	-4.499
H Acceptors	9
H Donors	2
TotalSurfaceArea	300.98
Relative PSA	0.48103
PolarSurfaceArea	198.12
Druglikeness	-2.8701
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	allyl/benzyl chloride; aromatic nitro
Shape Index	0.57143
Fragments	1
Non HAtoms	28
NonCHAtoms	12
Electronegative Atoms	12
StereoCenters	1
Rotatable Bond	7
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	7
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]butanedioic acid | 2 - 2-[(5Z)-5-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]butanedioic acid

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