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

Formula:C21H12N4O4S Mutagenic:none Tumorigenic:none Reproductive Effective:low (E)-3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-3-(4-nitroanilino)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
MolecularFormula	C21H12N4O4S
Smiles	N#C/C(/c1nc(C2=Cc(cccc3)c3OC2=O)cs1)=C\Nc(cc1)ccc1[N+]([O-])=O
InChI	InChI=1S/C21H12N4O4S/c22-10-14(11-23-15-5-7-16(8-6-15)25(27)28)20-24-18(12-30-20)17-9-13-3-1-2-4-19(13)29-21(17)26/h1-9,11-12,23H
InChIK	VTBDEIMMLPSWSX-UHFFFAOYSA-N
TotalMolweight	416.416
Molweight	416.416
MonoisotopicMass	416.057926
CLogP	1.5588
CLogS	-4.8
H Acceptors	8
H Donors	1
TotalSurfaceArea	307.99
Relative PSA	0.35654
PolarSurfaceArea	149.07
Druglikeness	-6.1121
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.6
Fragments	1
Non HAtoms	30
NonCHAtoms	9
Electronegative Atoms	9
Rotatable Bond	5
Rings Closures	4
Small Rings	4
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	2
Symmetricatoms	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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