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C27H18N4O2S | Cheminformatics
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(E)-2-(1,3-benzothiazol-2-yl)-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]prop-2-enenitrile

Molecular 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 :

Click to Load Molecule:
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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