(5E)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione

Formula:C20H14N2O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none (5E)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione is a drug-like molecule.

MolName	(5E)-5-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
MolecularFormula	C20H14N2O5S
Smiles	C#CCN(C(/C(/S1)=C\c(cccc2)c2OCc(cc2)ccc2[N+]([O-])=O)=O)C1=O
InChI	InChI=1S/C20H14N2O5S/c1-2-11-21-19(23)18(28-20(21)24)12-15-5-3-4-6-17(15)27-13-14-7-9-16(10-8-14)22(25)26/h1,3-10,12H,11,13H2
InChIK	BBODWEIEZUKHSY-UHFFFAOYSA-N
TotalMolweight	394.406
Molweight	394.406
MonoisotopicMass	394.062343
CLogP	2.196
CLogS	-5.212
H Acceptors	7
TotalSurfaceArea	292.52
Relative PSA	0.29926
PolarSurfaceArea	117.73
Druglikeness	-0.86
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; limit! methylene-thiazolidine-2,4-dione
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	6
Rings Closures	3
Small Rings	3
Aromatic Rings	2
Aromatic Atoms	12
Sp3Atoms	5
Symmetricatoms	2
Amides	1
AcidicOxygens	1
StereoCon

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