(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide

Formula:C28H17N4O4ClS Mutagenic:high Tumorigenic:high Reproductive Effective:none (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide is not a drug-like molecule.

MolName	(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide
MolecularFormula	C28H17N4O4ClS
Smiles	N#C/C(/C(Nc1ncc(Cc2cccc3ccccc23)s1)=O)=C\c1ccc(-c(cc2)cc([N+]([O-])=O)c2Cl)o1
InChI	InChI=1S/C28H17ClN4O4S/c29-24-10-8-19(14-25(24)33(35)36)26-11-9-21(37-26)12-20(15-30)27(34)32-28-31-16-22(38-28)13-18-6-3-5-17-4-1-2-7-23(17)18/h1-12,14,16H,13H2,(H,31,32,34)
InChIK	ZXBHTRHIPPHFMS-UHFFFAOYSA-N
TotalMolweight	540.986
Molweight	540.986
MonoisotopicMass	540.065903
CLogP	6.3294
CLogS	-9.586
H Acceptors	8
H Donors	1
TotalSurfaceArea	400.01
Relative PSA	0.28479
PolarSurfaceArea	152.98
Druglikeness	-4.4494
Mutagenic	high
Tumorigenic	high
Reproductive Effective	none
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro; limit! thiazol-2-ylamine
Shape Index	0.55263
Fragments	1
Non HAtoms	38
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	7
Rings Closures	5
Small Rings	5
Aromatic Rings	5
Aromatic Atoms	26
Sp3Atoms	2
Amides	1
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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1 - (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide | 2 - (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[5-(naphthalen-1-ylmethyl)-1,3-thiazol-2-yl]prop-2-enamide

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