(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-[2-(3-nitrophenyl)-2-oxoethoxy]phenyl]prop-2-enenitrile

Formula:C27H17N3O6S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-[2-(3-nitrophenyl)-2-oxoethoxy]phenyl]prop-2-enenitrile is not a drug-like molecule.

MolName	(E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-[2-(3-nitrophenyl)-2-oxoethoxy]phenyl]prop-2-enenitrile
MolecularFormula	C27H17N3O6S
Smiles	N#C/C(/c1nc(-c(cc2)cc3c2OCO3)cs1)=C\c(cc1)ccc1OCC(c1cc([N+]([O-])=O)ccc1)=O
InChI	InChI=1S/C27H17N3O6S/c28-13-20(27-29-23(15-37-27)18-6-9-25-26(12-18)36-16-35-25)10-17-4-7-22(8-5-17)34-14-24(31)19-2-1-3-21(11-19)30(32)33/h1-12,15H,14,16H2
InChIK	DBRBIETXUHQILF-UHFFFAOYSA-N
TotalMolweight	511.513
Molweight	511.513
MonoisotopicMass	511.083807
CLogP	3.9926
CLogS	-7.242
H Acceptors	9
TotalSurfaceArea	379.1
Relative PSA	0.31219
PolarSurfaceArea	155.5
Druglikeness	-6.0217
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions	aromatic nitro
Shape Index	0.59459
Fragments	1
Non HAtoms	37
NonCHAtoms	10
Electronegative Atoms	10
Rotatable Bond	8
Rings Closures	5
Small Rings	5
Aromatic Rings	4
Aromatic Atoms	23
Sp3Atoms	6
Symmetricatoms	2
Aromatic Nitrogens	1
AcidicOxygens	1
StereoCon

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1 - (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-[2-(3-nitrophenyl)-2-oxoethoxy]phenyl]prop-2-enenitrile | 2 - (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[4-[2-(3-nitrophenyl)-2-oxoethoxy]phenyl]prop-2-enenitrile

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