(E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

Formula:C20H12N3OClF4S Mutagenic:high Tumorigenic:low Reproductive Effective:high (E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
MolecularFormula	C20H12N3OClF4S
Smiles	N#C/C(/c1nc(-c(cc2)ccc2F)cs1)=C\Nc(cccc1)c1OC(C(F)Cl)(F)F
InChI	InChI=1S/C20H12ClF4N3OS/c21-19(23)20(24,25)29-17-4-2-1-3-15(17)27-10-13(9-26)18-28-16(11-30-18)12-5-7-14(22)8-6-12/h1-8,10-11,19,27H/t19-/m1/s1
InChIK	LPXRQGBWEJOPLU-LJQANCHMSA-N
TotalMolweight	453.846
Molweight	453.846
MonoisotopicMass	453.032571
CLogP	4.3001
CLogS	-6.294
H Acceptors	4
H Donors	1
TotalSurfaceArea	319.09
Relative PSA	0.20794
PolarSurfaceArea	86.18
Druglikeness	-13.245
Mutagenic	high
Tumorigenic	low
Reproductive Effective	high
Irritant	high
Nasty Functions
Shape Index	0.56667
Fragments	1
Non HAtoms	30
NonCHAtoms	10
Electronegative Atoms	10
StereoCenters	1
Rotatable Bond	7
Rings Closures	3
Small Rings	3
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	3
Symmetricatoms	3
Aromatic Nitrogens	1
StereoCon	racemate

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1 - (E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-[2-(2-chloro-1,1,2-trifluoroethoxy)anilino]-2-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

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