2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile

C16H13ClN2S — CID 742475

IUPAC2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile
SMILESN#CC(=C1CCCC1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H13ClN2S/c17-13-7-5-12(6-8-13)15-10-20-16(19-15)14(9-18)11-3-1-2-4-11/h5-8,10H,1-4H2
InChIKeyFZSMTMWLJIFRND-UHFFFAOYSA-N
MW300.81 g/mol
LogP5.31
Rot. Bonds2

About 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile

2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile (PubChem CID 742475) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile
PubChem CID742475
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile
SMILESN#CC(=C1CCCC1)c1nc(-c2ccc(Cl)cc2)cs1
InChIInChI=1S/C16H13ClN2S/c17-13-7-5-12(6-8-13)15-10-20-16(19-15)14(9-18)11-3-1-2-4-11/h5-8,10H,1-4H2
InChIKeyFZSMTMWLJIFRND-UHFFFAOYSA-N
XLogP5.31
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.81
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile?
The IUPAC name of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile (CID 742475) is 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile.
What is the SMILES notation for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile?
The canonical SMILES for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile is N#CC(=C1CCCC1)c1nc(-c2ccc(Cl)cc2)cs1.
What is the InChIKey of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile?
The InChIKey is FZSMTMWLJIFRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-13-7-5-12(6-8-13)15-10-20-16(19-15)14(9-18)11-3-1-2-4-11/h5-8,10H,1-4H2.
What are the key properties of 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile?
2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile has a molecular weight of 300.81 g/mol, XLogP of 5.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-cyclopentylideneacetonitrile is sourced from PubChem (CID 742475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).