(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile

C14H9Cl2N3S2 — CID 3003141

IUPAC(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
SMILESN#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1
InChIInChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1
InChIKeyYTAOBBFIOAEMLL-REQDGWNSSA-N
MW354.29 g/mol
LogP5.06
Rot. Bonds2

About (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile

(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile (PubChem CID 3003141) has the molecular formula C14H9Cl2N3S2 and a molecular weight of 354.29 g/mol. Its IUPAC name is (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
PubChem CID3003141
Molecular FormulaC14H9Cl2N3S2
Molecular Weight354.29 g/mol
Exact Mass352.96
IUPAC Name(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
SMILESN#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1
InChIInChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1
InChIKeyYTAOBBFIOAEMLL-REQDGWNSSA-N
XLogP5.06
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.29
LogP ≤ 55.06
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

Lanoconazole
CID 3002820
Sulconazole
CID 5318
1-[(2R)-2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 6604421
(Z)-Lanoconazole
CID 9927058
1-(2-(((4-Chlorophenyl)methyl)sulfinyl)-2-(2,4-dichlorophenyl)ethyl)-1H-imidazole
CID 177822
2-[(E)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile
CID 736814
1-[[2-(2-(4-Chlorophenyl)ethyl)-1,3-dithiolan-2-yl]methyl]imidazole hydrochloride
CID 11610203
Luliconazole, (+)-
CID 59397418
1H-Imidazole, 1-(2-((2-((4-chlorophenyl)thio)ethyl)thio)-2-(2,4-dichlorophenyl)ethyl)-
CID 3054921
2-[(2,4-Dichlorophenyl)methylthio]-1-methylimidazole
CID 16280550
1-[2-(2,4-Dichlorophenyl)ethyl]-1H-imidazole
CID 21798789
1-[(2S)-2-[(4-chlorophenyl)methylsulfanyl]-2-(2,4-dichlorophenyl)ethyl]imidazole
CID 6957645

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The IUPAC name of (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile (CID 3003141) is (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile.
What is the SMILES notation for (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The canonical SMILES for (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile is N#C/C(=C1/SC[C@@H](c2ccc(Cl)cc2Cl)S1)n1ccnc1.
What is the InChIKey of (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The InChIKey is YTAOBBFIOAEMLL-REQDGWNSSA-N. The full InChI is InChI=1S/C14H9Cl2N3S2/c15-9-1-2-10(11(16)5-9)13-7-20-14(21-13)12(6-17)19-4-3-18-8-19/h1-5,8,13H,7H2/b14-12+/t13-/m0/s1.
What are the key properties of (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
(2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile has a molecular weight of 354.29 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4R)-4-(2,4-dichlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile is sourced from PubChem (CID 3003141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).