Chemryt - We contribute to the Chemicals, Pharmaceutical & Biotech industry using information technology

C20H16N4O2S | Cheminformatics
Menu

4-[(Z)-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile

Molecular Formula : C20H16N4O2S | Mutagenic : none | Tumorigenic : high | Reproductive Effective : none |
4-[(Z)-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile is not a drug-like molecule.

MolName : 4-[(Z)-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile

MolecularFormula : C20H16N4O2S

Smiles : N#Cc1ccc(/C=N\Nc2ncc(-c(cc3)cc4c3OCCCO4)s2)cc1

InChI : InChI=1S/C20H16N4O2S/c21-11-14-2-4-15(5-3-14)12-23-24-20-22-13-19(27-20)16-6-7-17-18(10-16)26-9-1-8-25-17/h2-7,10,12-13H,1,8-9H2,(H,22,24)

InChIK : VAHNPGNJZADXDE-UHFFFAOYSA-N

TotalMolweight : 376.439

Molweight : 376.439

MonoisotopicMass : 376.099396

CLogP : 6.5209

CLogS : -6.214

H Acceptors : 6

H Donors : 1

TotalSurfaceArea : 293.19

Relative PSA : 0.29967

PolarSurfaceArea : 107.77

Druglikeness : -1.6406

Mutagenic : none

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : imine/hydrazone of aldehyde

Shape Index : 0.66667

Fragments : 1

Non HAtoms : 27

NonCHAtoms : 7

Electronegative Atoms : 7

Rotatable Bond : 4

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 3

Aromatic Atoms : 17

Sp3Atoms : 5

Symmetricatoms : 2

Aromatic Nitrogens : 1

BasicNitrogens : 1

StereoCon :

Click to Load Molecule:
1 - 4-[(Z)-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile
2 - 4-[(Z)-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | 4-[(Z)-[[5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,3-thiazol-2-yl]hydrazinylidene]methyl]benzonitrile


SKU Product Name Product Unit Qty Supplier Email
User Name
User Email
Additional Comments