(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

Formula:C27H18N4O2S Mutagenic:none Tumorigenic:none Reproductive Effective:none (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile is a drug-like molecule.

MolName	(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
MolecularFormula	C27H18N4O2S
Smiles	N#C/C(/c1nc(cccc2)c2s1)=C\c1cn(-c2ccccc2)nc1-c(cc1)cc2c1OCCO2
InChI	InChI=1S/C27H18N4O2S/c28-16-19(27-29-22-8-4-5-9-25(22)34-27)14-20-17-31(21-6-2-1-3-7-21)30-26(20)18-10-11-23-24(15-18)33-13-12-32-23/h1-11,14-15,17H,12-13H2
InChIK	CKWQFAOHJUEEDM-UHFFFAOYSA-N
TotalMolweight	462.532
Molweight	462.532
MonoisotopicMass	462.115046
CLogP	4.2376
CLogS	-5.588
H Acceptors	6
TotalSurfaceArea	350.24
Relative PSA	0.23621
PolarSurfaceArea	101.2
Druglikeness	-7.8551
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Nasty Functions
Shape Index	0.44118
Fragments	1
Non HAtoms	34
NonCHAtoms	7
Electronegative Atoms	7
Rotatable Bond	4
Rings Closures	6
Small Rings	6
Aromatic Rings	5
Aromatic Atoms	26
Sp3Atoms	4
Symmetricatoms	2
Aromatic Nitrogens	3
StereoCon

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1 - (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile | 2 - (E)-2-(1,3-benzothiazol-2-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

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