2-ethynyl-4,5-dimethyl-1,3-thiazole

C7H7NS — CID 138985416

IUPAC2-ethynyl-4,5-dimethyl-1,3-thiazole
SMILESC#Cc1nc(C)c(C)s1
InChIInChI=1S/C7H7NS/c1-4-7-8-5(2)6(3)9-7/h1H,2-3H3
InChIKeyWEPSKGPNYYRUAH-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.74
Rot. Bonds

About 2-ethynyl-4,5-dimethyl-1,3-thiazole

2-ethynyl-4,5-dimethyl-1,3-thiazole (PubChem CID 138985416) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 2-ethynyl-4,5-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name2-ethynyl-4,5-dimethyl-1,3-thiazole
PubChem CID138985416
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name2-ethynyl-4,5-dimethyl-1,3-thiazole
SMILESC#Cc1nc(C)c(C)s1
InChIInChI=1S/C7H7NS/c1-4-7-8-5(2)6(3)9-7/h1H,2-3H3
InChIKeyWEPSKGPNYYRUAH-UHFFFAOYSA-N
XLogP1.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.21
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethynyl-4,5-dimethyl-1,3-thiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethynyl-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-ethynyl-4,5-dimethyl-1,3-thiazole (CID 138985416) is 2-ethynyl-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-ethynyl-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-ethynyl-4,5-dimethyl-1,3-thiazole is C#Cc1nc(C)c(C)s1.
What is the InChIKey of 2-ethynyl-4,5-dimethyl-1,3-thiazole?
The InChIKey is WEPSKGPNYYRUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c1-4-7-8-5(2)6(3)9-7/h1H,2-3H3.
What are the key properties of 2-ethynyl-4,5-dimethyl-1,3-thiazole?
2-ethynyl-4,5-dimethyl-1,3-thiazole has a molecular weight of 137.21 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethynyl-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 138985416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).