(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile

Formula:C22H11N3O2BrF3S Mutagenic:high Tumorigenic:none Reproductive Effective:none (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile
MolecularFormula	C22H11N3O2BrF3S
Smiles	N#C/C(/c1nc(C2=Cc(cc(cc3)Br)c3OC2=O)cs1)=C\Nc1cc(C(F)(F)F)ccc1
InChI	InChI=1S/C22H11BrF3N3O2S/c23-15-4-5-19-12(6-15)7-17(21(30)31-19)18-11-32-20(29-18)13(9-27)10-28-16-3-1-2-14(8-16)22(24,25)26/h1-8,10-11,28H
InChIK	CGGCLLFSJBAYOC-UHFFFAOYSA-N
TotalMolweight	518.312
Molweight	518.312
MonoisotopicMass	516.970742
CLogP	4.0539
CLogS	-5.952
H Acceptors	5
H Donors	1
TotalSurfaceArea	332.41
Relative PSA	0.23883
PolarSurfaceArea	103.25
Druglikeness	-10.099
Mutagenic	high
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.53125
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Symmetricatoms	2
Aromatic Nitrogens	1
StereoCon

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1 - (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile | 2 - (E)-2-[4-(6-bromo-2-oxochromen-3-yl)-1,3-thiazol-2-yl]-3-[3-(trifluoromethyl)anilino]prop-2-enenitrile

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