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

C14H10ClN3S2 — CID 3002820

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IUPAC(2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
SMILESN#C/C(=C1/SCC(c2ccccc2Cl)S1)n1ccnc1
InChIInChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+
InChIKeyZRTQSJFIDWNVJW-WYMLVPIESA-N
MW319.84 g/mol
LogP4.41
Rot. Bonds2

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

(2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile (PubChem CID 3002820) has the molecular formula C14H10ClN3S2 and a molecular weight of 319.84 g/mol. Its IUPAC name is (2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile.

Molecular Properties

Compound Name(2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
PubChem CID3002820
Molecular FormulaC14H10ClN3S2
Molecular Weight319.84 g/mol
Exact Mass319.00
IUPAC Name(2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile
SMILESN#C/C(=C1/SCC(c2ccccc2Cl)S1)n1ccnc1
InChIInChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+
InChIKeyZRTQSJFIDWNVJW-WYMLVPIESA-N
XLogP4.41
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.84
LogP ≤ 54.41
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

Luliconazole
CID 3003141
(Z)-Lanoconazole
CID 9927058
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
2-[(2,4-Dichlorophenyl)methylthio]-1-methylimidazole
CID 16280550
1-[2-(2,4-dichlorophenyl)-2-[(2E)-3,7-dimethylocta-2,6-dienyl]sulfanyl-ethyl]imidazole
CID 6476762
(E)-[4-(2-Chlorophenyl)-1,3-dithiolan-2-ylidene]-1-imidazolyl-acetonitrile
CID 9861867
Luliconazole, (+-)-
CID 9863407
(S)-Luliconazole
CID 53394969
2-[3-(4-Chloro-phenyl)-3-(1-methyl-1H-imidazol-2-ylsulfanyl)-allylidene]-malonitrile
CID 5473150
2-[3-(4-Chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile
CID 406232

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The IUPAC name of (2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile (CID 3002820) is (2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile.
What is the SMILES notation for (2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The canonical SMILES for (2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile is N#C/C(=C1/SCC(c2ccccc2Cl)S1)n1ccnc1.
What is the InChIKey of (2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
The InChIKey is ZRTQSJFIDWNVJW-WYMLVPIESA-N. The full InChI is InChI=1S/C14H10ClN3S2/c15-11-4-2-1-3-10(11)13-8-19-14(20-13)12(7-16)18-6-5-17-9-18/h1-6,9,13H,8H2/b14-12+.
What are the key properties of (2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile?
(2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile has a molecular weight of 319.84 g/mol, XLogP of 4.41, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[4-(2-chlorophenyl)-1,3-dithiolan-2-ylidene]-2-imidazol-1-ylacetonitrile is sourced from PubChem (CID 3002820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).