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

Formula:C33H24N2O4S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-[3,4-bis(phenylmethoxy)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-[3,4-bis(phenylmethoxy)phenyl]prop-2-enenitrile
MolecularFormula	C33H24N2O4S
Smiles	N#C/C(/c1nc(-c(cc2)cc3c2OCO3)cs1)=C\c(cc1)cc(OCc2ccccc2)c1OCc1ccccc1
InChI	InChI=1S/C33H24N2O4S/c34-18-27(33-35-28(21-40-33)26-12-14-30-32(17-26)39-22-38-30)15-25-11-13-29(36-19-23-7-3-1-4-8-23)31(16-25)37-20-24-9-5-2-6-10-24/h1-17,21H,19-20,22H2
InChIK	BPJRINLDYRQLGQ-UHFFFAOYSA-N
TotalMolweight	544.63
Molweight	544.63
MonoisotopicMass	544.145678
CLogP	6.7205
CLogS	-7.83
H Acceptors	6
TotalSurfaceArea	421.2
Relative PSA	0.20154
PolarSurfaceArea	101.84
Druglikeness	-1.9628
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.5
Fragments	1
Non HAtoms	40
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	9
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	29
Sp3Atoms	7
Symmetricatoms	4
Aromatic Nitrogens	1
StereoCon

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

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