About 2-heptyl-4,5-dimethyl-1,3-thiazole
2-heptyl-4,5-dimethyl-1,3-thiazole (PubChem CID 86087427) has the molecular formula C12H21NS
and a molecular weight of 211.37 g/mol. Its IUPAC name is 2-heptyl-4,5-dimethyl-1,3-thiazole.
Molecular Properties
| Compound Name | 2-heptyl-4,5-dimethyl-1,3-thiazole |
|---|
| PubChem CID | 86087427 |
|---|
| Molecular Formula | C12H21NS |
|---|
| Molecular Weight | 211.37 g/mol |
|---|
| Exact Mass | 211.14 |
|---|
| IUPAC Name | 2-heptyl-4,5-dimethyl-1,3-thiazole |
|---|
| SMILES | CCCCCCCc1nc(C)c(C)s1 |
|---|
| InChI | InChI=1S/C12H21NS/c1-4-5-6-7-8-9-12-13-10(2)11(3)14-12/h4-9H2,1-3H3 |
|---|
| InChIKey | PSZGSWWQPRJONL-UHFFFAOYSA-N |
|---|
| XLogP | 4.27 |
|---|
| TPSA | 12.89 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 2 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 14 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 211.37 |
| LogP ≤ 5 | 4.27 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Analyze 2-heptyl-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-heptyl-4,5-dimethyl-1,3-thiazole?
The IUPAC name of 2-heptyl-4,5-dimethyl-1,3-thiazole (CID 86087427) is 2-heptyl-4,5-dimethyl-1,3-thiazole.
What is the SMILES notation for 2-heptyl-4,5-dimethyl-1,3-thiazole?
The canonical SMILES for 2-heptyl-4,5-dimethyl-1,3-thiazole is CCCCCCCc1nc(C)c(C)s1.
What is the InChIKey of 2-heptyl-4,5-dimethyl-1,3-thiazole?
The InChIKey is PSZGSWWQPRJONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NS/c1-4-5-6-7-8-9-12-13-10(2)11(3)14-12/h4-9H2,1-3H3.
What are the key properties of 2-heptyl-4,5-dimethyl-1,3-thiazole?
2-heptyl-4,5-dimethyl-1,3-thiazole has a molecular weight of 211.37 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-heptyl-4,5-dimethyl-1,3-thiazole is sourced from PubChem (CID 86087427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).