4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole

C14H13NS — CID 118357331

IUPAC4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole
SMILESCc1ccc(C#Cc2nc(C)c(C)s2)cc1
InChIInChI=1S/C14H13NS/c1-10-4-6-13(7-5-10)8-9-14-15-11(2)12(3)16-14/h4-7H,1-3H3
InChIKeyLLTAGCWVXFYCSW-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.47
Rot. Bonds

About 4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole

4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole (PubChem CID 118357331) has the molecular formula C14H13NS and a molecular weight of 227.33 g/mol. Its IUPAC name is 4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole.

Molecular Properties

Compound Name4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole
PubChem CID118357331
Molecular FormulaC14H13NS
Molecular Weight227.33 g/mol
Exact Mass227.08
IUPAC Name4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole
SMILESCc1ccc(C#Cc2nc(C)c(C)s2)cc1
InChIInChI=1S/C14H13NS/c1-10-4-6-13(7-5-10)8-9-14-15-11(2)12(3)16-14/h4-7H,1-3H3
InChIKeyLLTAGCWVXFYCSW-UHFFFAOYSA-N
XLogP3.47
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole?
The IUPAC name of 4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole (CID 118357331) is 4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole.
What is the SMILES notation for 4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole?
The canonical SMILES for 4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole is Cc1ccc(C#Cc2nc(C)c(C)s2)cc1.
What is the InChIKey of 4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole?
The InChIKey is LLTAGCWVXFYCSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NS/c1-10-4-6-13(7-5-10)8-9-14-15-11(2)12(3)16-14/h4-7H,1-3H3.
What are the key properties of 4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole?
4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole has a molecular weight of 227.33 g/mol, XLogP of 3.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-[2-(4-methylphenyl)ethynyl]-1,3-thiazole is sourced from PubChem (CID 118357331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).