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

C22H11N3O3Cl2S | Cheminformatics
Menu

(E)-3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

Molecular Formula : C22H11N3O3Cl2S | Mutagenic : high | Tumorigenic : high | Reproductive Effective : none |
(E)-3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile is not a drug-like molecule.

MolName : (E)-3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile

MolecularFormula : C22H11N3O3Cl2S

Smiles : N#C/C(/c1nc(-c2cc([N+]([O-])=O)ccc2)cs1)=C\c1ccc(-c(c(Cl)ccc2)c2Cl)o1

InChI : InChI=1S/C22H11Cl2N3O3S/c23-17-5-2-6-18(24)21(17)20-8-7-16(30-20)10-14(11-25)22-26-19(12-31-22)13-3-1-4-15(9-13)27(28)29/h1-10,12H

InChIK : CWLINTBHYJYUDK-UHFFFAOYSA-N

TotalMolweight : 468.319

Molweight : 468.319

MonoisotopicMass : 466.989816

CLogP : 5.1422

CLogS : -7.829

H Acceptors : 6

TotalSurfaceArea : 337.86

Relative PSA : 0.26467

PolarSurfaceArea : 123.88

Druglikeness : -5.702

Mutagenic : high

Tumorigenic : high

Reproductive Effective : none

Irritant : none

Nasty Functions : aromatic nitro

Shape Index : 0.54839

Fragments : 1

Non HAtoms : 31

NonCHAtoms : 9

Electronegative Atoms : 9

Rotatable Bond : 5

Rings Closures : 4

Small Rings : 4

Aromatic Rings : 4

Aromatic Atoms : 22

Sp3Atoms : 1

Symmetricatoms : 3

Aromatic Nitrogens : 1

AcidicOxygens : 1

StereoCon :

Click to Load Molecule:
1 - (E)-3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile
spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Mep | Translucent | Spin | Label On| Off

Request More Details | (E)-3-[5-(2,6-dichlorophenyl)furan-2-yl]-2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enenitrile


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