(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

Formula:C22H11N2O4BrS Mutagenic:none Tumorigenic:none Reproductive Effective:low (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
MolecularFormula	C22H11N2O4BrS
Smiles	N#C/C(/c1nc(C2=Cc(cccc3)c3OC2=O)cs1)=C\c(cc1OCOc1c1)c1Br
InChI	InChI=1S/C22H11BrN2O4S/c23-16-8-20-19(27-11-28-20)7-13(16)5-14(9-24)21-25-17(10-30-21)15-6-12-3-1-2-4-18(12)29-22(15)26/h1-8,10H,11H2
InChIK	PWMGSDVOFJZJCM-UHFFFAOYSA-N
TotalMolweight	479.309
Molweight	479.309
MonoisotopicMass	477.962289
CLogP	4.1463
CLogS	-5.939
H Acceptors	6
TotalSurfaceArea	311.75
Relative PSA	0.28205
PolarSurfaceArea	109.68
Druglikeness	-3.083
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.53333
Fragments	1
Non HAtoms	30
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	3
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	4
Aromatic Nitrogens	1
StereoCon

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1 - (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile | 2 - (E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

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