(E)-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid

Formula:C13H9N3O5S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid is a drug-like molecule.

MolName	(E)-4-[[4-(4-nitrophenyl)-1,3-thiazol-2-yl]amino]-4-oxobut-2-enoic acid
MolecularFormula	C13H9N3O5S
Smiles	[O-][N+](c(cc1)ccc1-c1csc(NC(/C=C/C(O)=O)=O)n1)=O
InChI	InChI=1S/C13H9N3O5S/c17-11(5-6-12(18)19)15-13-14-10(7-22-13)8-1-3-9(4-2-8)16(20)21/h1-7H,(H,18,19)(H,14,15,17)
InChIK	VIFGTTNPFRPUNC-UHFFFAOYSA-N
TotalMolweight	319.296
Molweight	319.296
MonoisotopicMass	319.026292
CLogP	1.1975
CLogS	-3.716
H Acceptors	8
H Donors	2
TotalSurfaceArea	231.2
Relative PSA	0.48612
PolarSurfaceArea	153.35
Druglikeness	-2.3443
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro; limit! thiazol-2-ylamine
Shape Index	0.68182
Fragments	1
Non HAtoms	22
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	5
Rings Closures	2
Small Rings	2
Aromatic Rings	2
Aromatic Atoms	11
Sp3Atoms	2
Symmetricatoms	2
Amides	1
Aromatic Nitrogens	1
AcidicOxygens	2
StereoCon

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