(2E)-3-(4-chlorophenyl)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidin-4-one

Formula:C12H6N2O3Cl4S Mutagenic:high Tumorigenic:low Reproductive Effective:high (2E)-3-(4-chlorophenyl)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidin-4-one is a drug-like molecule.

MolName	(2E)-3-(4-chlorophenyl)-2-(2,3,3-trichloro-1-nitroprop-2-enylidene)-1,3-thiazolidin-4-one
MolecularFormula	C12H6N2O3Cl4S
Smiles	[O-][N+](/C(/C(Cl)=C(Cl)Cl)=C(\N1c(cc2)ccc2Cl)/SCC1=O)=O
InChI	InChI=1S/C12H6Cl4N2O3S/c13-6-1-3-7(4-2-6)17-8(19)5-22-12(17)10(18(20)21)9(14)11(15)16/h1-4H,5H2
InChIK	POFKTCUIJBPNHA-UHFFFAOYSA-N
TotalMolweight	400.069
Molweight	400.069
MonoisotopicMass	397.885321
CLogP	4.337
CLogS	-6.271
H Acceptors	5
TotalSurfaceArea	250.25
Relative PSA	0.25774
PolarSurfaceArea	91.43
Druglikeness	-2.6169
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	high
Nasty Functions	allyl/benzyl chloride; 1,1-dihalo-alkene; 1,2-dihalo-alkene
Shape Index	0.5
Fragments	1
Non HAtoms	22
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	3
Rings Closures	2
Small Rings	2
Aromatic Rings	1
Aromatic Atoms	6
Sp3Atoms	3
Symmetricatoms	3
Amides	1
AcidicOxygens	1
StereoCon

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