(E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile

C15H13Cl2N3S2 — CID 126659048

IUPAC(E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile
SMILESCCS/C(SCc1ccc(Cl)cc1Cl)=C(/C#N)n1ccnc1
InChIInChI=1S/C15H13Cl2N3S2/c1-2-21-15(14(8-18)20-6-5-19-10-20)22-9-11-3-4-12(16)7-13(11)17/h3-7,10H,2,9H2,1H3/b15-14+
InChIKeyIUGAWOIZDGTTDX-CCEZHUSRSA-N
MW370.33 g/mol
LogP5.53
Rot. Bonds6

About (E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile

(E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile (PubChem CID 126659048) has the molecular formula C15H13Cl2N3S2 and a molecular weight of 370.33 g/mol. Its IUPAC name is (E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile
PubChem CID126659048
Molecular FormulaC15H13Cl2N3S2
Molecular Weight370.33 g/mol
Exact Mass368.99
IUPAC Name(E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile
SMILESCCS/C(SCc1ccc(Cl)cc1Cl)=C(/C#N)n1ccnc1
InChIInChI=1S/C15H13Cl2N3S2/c1-2-21-15(14(8-18)20-6-5-19-10-20)22-9-11-3-4-12(16)7-13(11)17/h3-7,10H,2,9H2,1H3/b15-14+
InChIKeyIUGAWOIZDGTTDX-CCEZHUSRSA-N
XLogP5.53
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.33
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze (E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile
CID 143773302
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol
CID 20572789
1-[(Z)-1-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-1-enyl]imidazole
CID 6479456
1-[1-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-1-enyl]imidazole
CID 3007496
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]decyl]imidazole
CID 21415121
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]imidazole
CID 21481605
1-[3-[4-[(2,4-dichlorophenyl)methylsulfanyl]phenyl]but-2-enyl]imidazole
CID 54042146
1-[3-[(2,4-dichlorophenyl)methylsulfanyl]nonyl]imidazole
CID 21415321
(Z)-1-[2-[(2,4-dichlorophenyl)methoxy]phenyl]-1-imidazol-1-yl-N-methoxymethanimine
CID 22904486
1-[1-[2-[(2,4-dichlorophenyl)methoxy]phenyl]ethenyl]imidazole
CID 3007459
1-[2-(3,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methylsulfanyl]ethyl]imidazole
CID 21402379
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-2-methylpropan-1-one
CID 13337250

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile?
The IUPAC name of (E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile (CID 126659048) is (E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile is CCS/C(SCc1ccc(Cl)cc1Cl)=C(/C#N)n1ccnc1.
What is the InChIKey of (E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile?
The InChIKey is IUGAWOIZDGTTDX-CCEZHUSRSA-N. The full InChI is InChI=1S/C15H13Cl2N3S2/c1-2-21-15(14(8-18)20-6-5-19-10-20)22-9-11-3-4-12(16)7-13(11)17/h3-7,10H,2,9H2,1H3/b15-14+.
What are the key properties of (E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile?
(E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile has a molecular weight of 370.33 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile is sourced from PubChem (CID 126659048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).