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

Formula:C20H11N2O2F3S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[2-(trifluoromethyl)phenyl]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)phenyl]prop-2-enenitrile
MolecularFormula	C20H11N2O2F3S
Smiles	N#C/C(/c1nc(-c(cc2)cc3c2OCO3)cs1)=C\c1c(C(F)(F)F)cccc1
InChI	InChI=1S/C20H11F3N2O2S/c21-20(22,23)15-4-2-1-3-12(15)7-14(9-24)19-25-16(10-28-19)13-5-6-17-18(8-13)27-11-26-17/h1-8,10H,11H2
InChIK	YPQQQRFNDAEECQ-UHFFFAOYSA-N
TotalMolweight	400.379
Molweight	400.379
MonoisotopicMass	400.049332
CLogP	4.8726
CLogS	-5.926
H Acceptors	4
TotalSurfaceArea	283.62
Relative PSA	0.22879
PolarSurfaceArea	83.38
Druglikeness	-8.962
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	28
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	4
Symmetricatoms	2
Aromatic Nitrogens	1
StereoCon

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