2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile

C16H11ClN4S — CID 5473150

IUPAC2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile
SMILESCn1ccnc1S/C(=C\C=C(C#N)C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN4S/c1-21-9-8-20-16(21)22-15(7-2-12(10-18)11-19)13-3-5-14(17)6-4-13/h2-9H,1H3/b15-7-
InChIKeyGFKVMAYZHSCZEZ-CHHVJCJISA-N
MW326.81 g/mol
LogP4.18
Rot. Bonds4

About 2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile

2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile (PubChem CID 5473150) has the molecular formula C16H11ClN4S and a molecular weight of 326.81 g/mol. Its IUPAC name is 2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile
PubChem CID5473150
Molecular FormulaC16H11ClN4S
Molecular Weight326.81 g/mol
Exact Mass326.04
IUPAC Name2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile
SMILESCn1ccnc1S/C(=C\C=C(C#N)C#N)c1ccc(Cl)cc1
InChIInChI=1S/C16H11ClN4S/c1-21-9-8-20-16(21)22-15(7-2-12(10-18)11-19)13-3-5-14(17)6-4-13/h2-9H,1H3/b15-7-
InChIKeyGFKVMAYZHSCZEZ-CHHVJCJISA-N
XLogP4.18
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile?
The IUPAC name of 2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile (CID 5473150) is 2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile.
What is the SMILES notation for 2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile?
The canonical SMILES for 2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile is Cn1ccnc1S/C(=C\C=C(C#N)C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile?
The InChIKey is GFKVMAYZHSCZEZ-CHHVJCJISA-N. The full InChI is InChI=1S/C16H11ClN4S/c1-21-9-8-20-16(21)22-15(7-2-12(10-18)11-19)13-3-5-14(17)6-4-13/h2-9H,1H3/b15-7-.
What are the key properties of 2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile?
2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile has a molecular weight of 326.81 g/mol, XLogP of 4.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-3-(4-chlorophenyl)-3-(1-methylimidazol-2-yl)sulfanylprop-2-enylidene]propanedinitrile is sourced from PubChem (CID 5473150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).