2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile

C18H18N2S — CID 9356521

IUPAC2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCc1ccc(-c2nc(C(C#N)=C3CCCC3)sc2C)cc1
InChIInChI=1S/C18H18N2S/c1-12-7-9-15(10-8-12)17-13(2)21-18(20-17)16(11-19)14-5-3-4-6-14/h7-10H,3-6H2,1-2H3
InChIKeyQFOOUGBSEOXUGW-UHFFFAOYSA-N
MW294.42 g/mol
LogP5.28
Rot. Bonds2

About 2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile

2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 9356521) has the molecular formula C18H18N2S and a molecular weight of 294.42 g/mol. Its IUPAC name is 2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID9356521
Molecular FormulaC18H18N2S
Molecular Weight294.42 g/mol
Exact Mass294.12
IUPAC Name2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCc1ccc(-c2nc(C(C#N)=C3CCCC3)sc2C)cc1
InChIInChI=1S/C18H18N2S/c1-12-7-9-15(10-8-12)17-13(2)21-18(20-17)16(11-19)14-5-3-4-6-14/h7-10H,3-6H2,1-2H3
InChIKeyQFOOUGBSEOXUGW-UHFFFAOYSA-N
XLogP5.28
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.42
LogP ≤ 55.28
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-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile (CID 9356521) is 2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile is Cc1ccc(-c2nc(C(C#N)=C3CCCC3)sc2C)cc1.
What is the InChIKey of 2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is QFOOUGBSEOXUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2S/c1-12-7-9-15(10-8-12)17-13(2)21-18(20-17)16(11-19)14-5-3-4-6-14/h7-10H,3-6H2,1-2H3.
What are the key properties of 2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 294.42 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylidene-2-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 9356521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).