2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole
C36H45N9O6S3 — CID 159792442
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole
SMILESCc1ccno1.Cc1ccns1.Cc1ccon1.Cc1cnco1.Cc1cncs1.Cc1cnoc1.Cc1cocn1.Cc1ncco1.Cc1nccs1
InChIInChI=1S/6C4H5NO.3C4H5NS/c1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-2-5-6-3-4;1-4-5-2-3-6-4;1-4-2-3-6-5-4;1-4-2-3-5-6-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-3-5-6-4/h9*2-3H,1H3
InChIKeyNISQKFZTHSJXOS-UHFFFAOYSA-N
MW796.01 g/mol
LogP10.25
Rot. Bonds
About 2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole
2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole (PubChem CID 159792442) has the molecular formula C36H45N9O6S3 and a molecular weight of 796.01 g/mol. Its IUPAC name is 2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole.
Molecular Properties
| Compound Name | 2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole |
|---|---|
| PubChem CID | 159792442 |
| Molecular Formula | C36H45N9O6S3 |
| Molecular Weight | 796.01 g/mol |
| Exact Mass | 795.27 |
| IUPAC Name | 2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole |
| SMILES | Cc1ccno1.Cc1ccns1.Cc1ccon1.Cc1cnco1.Cc1cncs1.Cc1cnoc1.Cc1cocn1.Cc1ncco1.Cc1nccs1 |
| InChI | InChI=1S/6C4H5NO.3C4H5NS/c1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-2-5-6-3-4;1-4-5-2-3-6-4;1-4-2-3-6-5-4;1-4-2-3-5-6-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-3-5-6-4/h9*2-3H,1H3 |
| InChIKey | NISQKFZTHSJXOS-UHFFFAOYSA-N |
| XLogP | 10.25 |
| TPSA | 194.85 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | |
| Heavy Atoms | 54 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 796.01 |
| LogP ≤ 5 | 10.25 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 18 |
Frequently Asked Questions
What is the IUPAC name of 2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole?
The IUPAC name of 2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole (CID 159792442) is 2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole.
What is the SMILES notation for 2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole?
The canonical SMILES for 2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole is Cc1ccno1.Cc1ccns1.Cc1ccon1.Cc1cnco1.Cc1cncs1.Cc1cnoc1.Cc1cocn1.Cc1ncco1.Cc1nccs1.
What is the InChIKey of 2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole?
The InChIKey is NISQKFZTHSJXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/6C4H5NO.3C4H5NS/c1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-2-5-6-3-4;1-4-5-2-3-6-4;1-4-2-3-6-5-4;1-4-2-3-5-6-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;1-4-2-3-5-6-4/h9*2-3H,1H3.
What are the key properties of 2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole?
2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole has a molecular weight of 796.01 g/mol, XLogP of 10.25, 0 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1,3-oxazole;3-methyl-1,2-oxazole;4-methyl-1,2-oxazole;4-methyl-1,3-oxazole;5-methyl-1,2-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;5-methyl-1,2-thiazole;5-methyl-1,3-thiazole is sourced from PubChem (CID 159792442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159792442 — identifiers, structure, computed properties (public domain)
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