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

Formula:C22H11N3O6S Mutagenic:none Tumorigenic:none Reproductive Effective:low (E)-3-(6-nitro-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-nitro-1,3-benzodioxol-5-yl)-2-[4-(2-oxochromen-3-yl)-1,3-thiazol-2-yl]prop-2-enenitrile
MolecularFormula	C22H11N3O6S
Smiles	N#C/C(/c1nc(C2=Cc(cccc3)c3OC2=O)cs1)=C\c(cc1OCOc1c1)c1[N+]([O-])=O
InChI	InChI=1S/C22H11N3O6S/c23-9-14(5-13-7-19-20(30-11-29-19)8-17(13)25(27)28)21-24-16(10-32-21)15-6-12-3-1-2-4-18(12)31-22(15)26/h1-8,10H,11H2
InChIK	AEABDZOHTKHFDL-UHFFFAOYSA-N
TotalMolweight	445.41
Molweight	445.41
MonoisotopicMass	445.036857
CLogP	2.4995
CLogS	-5.565
H Acceptors	9
TotalSurfaceArea	316.79
Relative PSA	0.37359
PolarSurfaceArea	155.5
Druglikeness	-6.2818
Mutagenic	none
Tumorigenic	none
Reproductive Effective	low
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.5
Fragments	1
Non HAtoms	32
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	4
Rings Closures	5
Small Rings	5
Aromatic Rings	3
Aromatic Atoms	17
Sp3Atoms	5
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

Click to Load Molecule:

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

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

SKU	Product Name	Product Unit	Qty	Supplier Email

User Name
User Email
Additional Comments