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

C7H7NS — CID 53422902

IUPAC5-ethynyl-2,4-dimethyl-1,3-thiazole
SMILESC#Cc1sc(C)nc1C
InChIInChI=1S/C7H7NS/c1-4-7-5(2)8-6(3)9-7/h1H,2-3H3
InChIKeyRZIRBCJPXVMDCJ-UHFFFAOYSA-N
MW137.21 g/mol
LogP1.74
Rot. Bonds

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

5-ethynyl-2,4-dimethyl-1,3-thiazole (PubChem CID 53422902) has the molecular formula C7H7NS and a molecular weight of 137.21 g/mol. Its IUPAC name is 5-ethynyl-2,4-dimethyl-1,3-thiazole.

Molecular Properties

Compound Name5-ethynyl-2,4-dimethyl-1,3-thiazole
PubChem CID53422902
Molecular FormulaC7H7NS
Molecular Weight137.21 g/mol
Exact Mass137.03
IUPAC Name5-ethynyl-2,4-dimethyl-1,3-thiazole
SMILESC#Cc1sc(C)nc1C
InChIInChI=1S/C7H7NS/c1-4-7-5(2)8-6(3)9-7/h1H,2-3H3
InChIKeyRZIRBCJPXVMDCJ-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 5-ethynyl-2,4-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

Related Compounds

CID 61653
CID 61653
CID 40787
CID 40787
CID 522877
CID 522877
CID 104513
CID 104513
CID 521080
CID 521080
CID 86065201
CID 86065201
CID 53517
CID 53517
CID 9942366
CID 9942366
CID 21100233
CID 21100233
CID 46398261
CID 46398261
CID 138985416
CID 138985416
CID 12214736
CID 12214736

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2,4-dimethyl-1,3-thiazole?
The IUPAC name of 5-ethynyl-2,4-dimethyl-1,3-thiazole (CID 53422902) is 5-ethynyl-2,4-dimethyl-1,3-thiazole.
What is the SMILES notation for 5-ethynyl-2,4-dimethyl-1,3-thiazole?
The canonical SMILES for 5-ethynyl-2,4-dimethyl-1,3-thiazole is C#Cc1sc(C)nc1C.
What is the InChIKey of 5-ethynyl-2,4-dimethyl-1,3-thiazole?
The InChIKey is RZIRBCJPXVMDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NS/c1-4-7-5(2)8-6(3)9-7/h1H,2-3H3.
What are the key properties of 5-ethynyl-2,4-dimethyl-1,3-thiazole?
5-ethynyl-2,4-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 5-ethynyl-2,4-dimethyl-1,3-thiazole is sourced from PubChem (CID 53422902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).