2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

Formula:C18H11N3O8S2 Mutagenic:none Tumorigenic:none Reproductive Effective:none 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid is not a drug-like molecule.

MolName	2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
MolecularFormula	C18H11N3O8S2
Smiles	[O-][N+](c(cc1)cc([N+]([O-])=O)c1Oc1cccc(/C=C(\C(N2CC(O)=O)=O)/SC2=S)c1)=O
InChI	InChI=1S/C18H11N3O8S2/c22-16(23)9-19-17(24)15(31-18(19)30)7-10-2-1-3-12(6-10)29-14-5-4-11(20(25)26)8-13(14)21(27)28/h1-8H,9H2,(H,22,23)
InChIK	JZUPCAUCPGNSHJ-UHFFFAOYSA-N
TotalMolweight	461.43
Molweight	461.43
MonoisotopicMass	460.998757
CLogP	0.0795
CLogS	-6.13
H Acceptors	11
H Donors	1
TotalSurfaceArea	317.68
Relative PSA	0.50069
PolarSurfaceArea	215.87
Druglikeness	-6.7279
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.54839
Fragments	1
Non HAtoms	31
NonCHAtoms	13
Electronegative Atoms	13
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	7
Amides	1
AcidicOxygens	3
StereoCon

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1 - 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid | 2 - 2-[(5E)-5-[[3-(2,4-dinitrophenoxy)phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid

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