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

Formula:C24H13N4O4Cl3S Mutagenic:high Tumorigenic:high Reproductive Effective:high (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-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-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
MolecularFormula	C24H13N4O4Cl3S
Smiles	N#C/C(/C(Nc1ncc(Cc(cc(cc2)Cl)c2Cl)s1)=O)=C\c1ccc(-c(cc2)cc([N+]([O-])=O)c2Cl)o1
InChI	InChI=1S/C24H13Cl3N4O4S/c25-16-2-5-19(26)14(7-16)9-18-12-29-24(36-18)30-23(32)15(11-28)8-17-3-6-22(35-17)13-1-4-20(27)21(10-13)31(33)34/h1-8,10,12H,9H2,(H,29,30,32)
InChIK	ASJZSYATOYBJNS-UHFFFAOYSA-N
TotalMolweight	559.816
Molweight	559.816
MonoisotopicMass	557.972307
CLogP	6.347
CLogS	-9.452
H Acceptors	8
H Donors	1
TotalSurfaceArea	396.25
Relative PSA	0.2875
PolarSurfaceArea	152.98
Druglikeness	-4.4494
Mutagenic	high
Tumorigenic	high
Reproductive Effective	high
Irritant	none
Nasty Functions	twice activated DB; aromatic nitro; limit! thiazol-2-ylamine
Shape Index	0.55556
Fragments	1
Non HAtoms	36
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	7
Rings Closures	4
Small Rings	4
Aromatic Rings	4
Aromatic Atoms	22
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-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide | 2 - (E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[5-[(2,5-dichlorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide

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