(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile

Formula:C20H12N3O2F3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)anilino]prop-2-enenitrile
MolecularFormula	C20H12N3O2F3S
Smiles	N#C/C(/c1nc(-c(cc2)cc3c2OCO3)cs1)=C\Nc1c(C(F)(F)F)cccc1
InChI	InChI=1S/C20H12F3N3O2S/c21-20(22,23)14-3-1-2-4-15(14)25-9-13(8-24)19-26-16(10-29-19)12-5-6-17-18(7-12)28-11-27-17/h1-7,9-10,25H,11H2
InChIK	SEXJPXIZIACRFK-UHFFFAOYSA-N
TotalMolweight	415.394
Molweight	415.394
MonoisotopicMass	415.060231
CLogP	4.0433
CLogS	-5.872
H Acceptors	5
H Donors	1
TotalSurfaceArea	295.08
Relative PSA	0.25874
PolarSurfaceArea	95.41
Druglikeness	-9.0035
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.51724
Fragments	1
Non HAtoms	29
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	4
Symmetricatoms	2
Aromatic Nitrogens	1
StereoCon

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