(Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile

C15H13Cl2N3S2 — CID 143773302

IUPAC(Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile
SMILESCS/C(SCCc1ccc(Cl)cc1Cl)=C(\C#N)n1ccnc1
InChIInChI=1S/C15H13Cl2N3S2/c1-21-15(14(9-18)20-6-5-19-10-20)22-7-4-11-2-3-12(16)8-13(11)17/h2-3,5-6,8,10H,4,7H2,1H3/b15-14-
InChIKeyQFMQUQJNOHBOER-PFONDFGASA-N
MW370.33 g/mol
LogP5.18
Rot. Bonds6

About (Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile

(Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile (PubChem CID 143773302) has the molecular formula C15H13Cl2N3S2 and a molecular weight of 370.33 g/mol. Its IUPAC name is (Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile
PubChem CID143773302
Molecular FormulaC15H13Cl2N3S2
Molecular Weight370.33 g/mol
Exact Mass368.99
IUPAC Name(Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile
SMILESCS/C(SCCc1ccc(Cl)cc1Cl)=C(\C#N)n1ccnc1
InChIInChI=1S/C15H13Cl2N3S2/c1-21-15(14(9-18)20-6-5-19-10-20)22-7-4-11-2-3-12(16)8-13(11)17/h2-3,5-6,8,10H,4,7H2,1H3/b15-14-
InChIKeyQFMQUQJNOHBOER-PFONDFGASA-N
XLogP5.18
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 ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[(2,4-dichlorophenyl)methylsulfanyl]-3-ethylsulfanyl-2-imidazol-1-ylprop-2-enenitrile
CID 126659048
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
2-(2,4-dichlorophenoxy)-3,3-bis(methylsulfanyl)prop-2-enenitrile
CID 71348334
3-(2,4-dichlorophenyl)-1-ethyl-4-imidazol-1-yl-5-methylsulfanylpyrazole
CID 19762679
1-[(2,4-dichlorophenyl)methylsulfanyl]-3-imidazol-1-ylpropan-1-ol
CID 20572789
N-(4-chlorophenyl)-1-imidazol-1-yl-2-methylsulfanylethanimine
CID 162681103
(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
S-methyl 3-(2,4-dichlorophenyl)-2-imidazol-1-ylbutanethioate
CID 21294312
2-[2-(2,4-dichlorophenyl)ethylsulfanyl]acetic acid
CID 28813945
2-(2,4-dichlorophenyl)-1-imidazol-1-yl-2-methylpropan-1-one
CID 13337250

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile?
The IUPAC name of (Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile (CID 143773302) is (Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile is CS/C(SCCc1ccc(Cl)cc1Cl)=C(\C#N)n1ccnc1.
What is the InChIKey of (Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile?
The InChIKey is QFMQUQJNOHBOER-PFONDFGASA-N. The full InChI is InChI=1S/C15H13Cl2N3S2/c1-21-15(14(9-18)20-6-5-19-10-20)22-7-4-11-2-3-12(16)8-13(11)17/h2-3,5-6,8,10H,4,7H2,1H3/b15-14-.
What are the key properties of (Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile?
(Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile has a molecular weight of 370.33 g/mol, XLogP of 5.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-(2,4-dichlorophenyl)ethylsulfanyl]-2-imidazol-1-yl-3-methylsulfanylprop-2-enenitrile is sourced from PubChem (CID 143773302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).