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

Formula:C22H13N3O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[(2-oxochromen-6-yl)amino]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[(2-oxochromen-6-yl)amino]prop-2-enenitrile
MolecularFormula	C22H13N3O4S
Smiles	N#C/C(/c1nc(-c(cc2)cc3c2OCO3)cs1)=C\Nc(cc1)cc(C=C2)c1OC2=O
InChI	InChI=1S/C22H13N3O4S/c23-9-15(10-24-16-3-5-18-14(7-16)2-6-21(26)29-18)22-25-17(11-30-22)13-1-4-19-20(8-13)28-12-27-19/h1-8,10-11,24H,12H2
InChIK	VLWAQUSQTOTEDM-UHFFFAOYSA-N
TotalMolweight	415.428
Molweight	415.428
MonoisotopicMass	415.062677
CLogP	3.0328
CLogS	-5.848
H Acceptors	7
H Donors	1
TotalSurfaceArea	306.37
Relative PSA	0.32441
PolarSurfaceArea	121.71
Druglikeness	-3.8115
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.6
Fragments	1
Non HAtoms	30
NonCHAtoms	8
Electronegative Atoms	8
Rotatable Bond	4
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	4
Aromatic Nitrogens	1
StereoCon

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

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