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

C17H16N2S — CID 713367

IUPAC2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCc1ccc(-c2csc(C(C#N)=C3CCCC3)n2)cc1
InChIInChI=1S/C17H16N2S/c1-12-6-8-14(9-7-12)16-11-20-17(19-16)15(10-18)13-4-2-3-5-13/h6-9,11H,2-5H2,1H3
InChIKeyVFLQKCDHKJKXAW-UHFFFAOYSA-N
MW280.40 g/mol
LogP4.97
Rot. Bonds2

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

2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile (PubChem CID 713367) has the molecular formula C17H16N2S and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
PubChem CID713367
Molecular FormulaC17H16N2S
Molecular Weight280.40 g/mol
Exact Mass280.10
IUPAC Name2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile
SMILESCc1ccc(-c2csc(C(C#N)=C3CCCC3)n2)cc1
InChIInChI=1S/C17H16N2S/c1-12-6-8-14(9-7-12)16-11-20-17(19-16)15(10-18)13-4-2-3-5-13/h6-9,11H,2-5H2,1H3
InChIKeyVFLQKCDHKJKXAW-UHFFFAOYSA-N
XLogP4.97
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 54.97
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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Related Compounds

2-Methyl-4-phenyl-1,3-thiazole
CID 584377
3-(2-Methyl-thiazol-4-yl)-phenylamine
CID 736535
4-(Chloromethyl)-2-(4-ethylphenyl)-1,3-thiazole hydrochloride
CID 15945191
2-(4-p-Tolyl-thiazol-2-yl)-acetamide
CID 1079159
2-Methyl-4-(4-aminophenyl)thiazole
CID 152684
2-(2-Phenyl-1,3-thiazol-4-yl)acetonitrile
CID 223844
2-Methyl-4-(4-methylphenyl)-1,3-thiazole
CID 667561
4-(4-Isobutylphenyl)-1,3-thiazol-2-amine
CID 869862
2-Chloro-4-phenylthiazole
CID 2761359
4-[4-(4-Phenyl-1,3-thiazol-2-yl)phenyl]-1,2,3-thiadiazole
CID 2815209
(Z)-4-chloro-3-hydroxy-2-(4-phenyl-1,3-thiazol-2-yl)but-2-enenitrile
CID 135458240
2-Cyclopentylidene-2-(4-phenyl-1,3-thiazol-2-yl)acetonitrile
CID 713364

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile (CID 713367) is 2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile is Cc1ccc(-c2csc(C(C#N)=C3CCCC3)n2)cc1.
What is the InChIKey of 2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is VFLQKCDHKJKXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2S/c1-12-6-8-14(9-7-12)16-11-20-17(19-16)15(10-18)13-4-2-3-5-13/h6-9,11H,2-5H2,1H3.
What are the key properties of 2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile?
2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 280.40 g/mol, XLogP of 4.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylidene-2-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 713367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).