(E)-3-(4-bromoanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile

Formula:C21H12N3O2BrS Mutagenic:none Tumorigenic:none Reproductive Effective:low (E)-3-(4-bromoanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-(4-bromoanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
MolecularFormula	C21H12N3O2BrS
Smiles	N#C/C(/c1nc(C2=Cc(cccc3)c3OC2=O)cs1)=C\Nc(cc1)ccc1Br
InChI	InChI=1S/C21H12BrN3O2S/c22-15-5-7-16(8-6-15)24-11-14(10-23)20-25-18(12-28-20)17-9-13-3-1-2-4-19(13)27-21(17)26/h1-9,11-12,24H
InChIK	HBZDEYMXAGEPEY-UHFFFAOYSA-N
TotalMolweight	450.315
Molweight	450.315
MonoisotopicMass	448.983358
CLogP	3.2056
CLogS	-5.174
H Acceptors	5
H Donors	1
TotalSurfaceArea	302.95
Relative PSA	0.26206
PolarSurfaceArea	103.25
Druglikeness	-2.9087
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions
Shape Index	0.60714
Fragments	1
Non HAtoms	28
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	1
Symmetricatoms	2
Aromatic Nitrogens	1
StereoCon

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