Ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole
C54H103N13O2S3 — CID 159562803
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnco1.Cc1cncs1.Cc1cocn1.Cc1cscn1.Cc1ncc[nH]1.Cc1nccs1.Cn1ccnc1
InChIInChI=1S/4C4H6N2.2C4H5NO.3C4H5NS.9C2H6/c2*1-4-2-5-3-6-4;1-6-3-2-5-4-6;1-4-5-2-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;9*1-2/h2*2-3H,1H3,(H,5,6);2-4H,1H3;2-3H,1H3,(H,5,6);5*2-3H,1H3;9*1-2H3
InChIKeyMGVICOKSJVMHJR-UHFFFAOYSA-N
MW1062.71 g/mol
LogP18.13
Rot. Bonds
About Ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole
Ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole (PubChem CID 159562803) has the molecular formula C54H103N13O2S3 and a molecular weight of 1062.71 g/mol. Its IUPAC name is ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole.
Molecular Properties
| Compound Name | Ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole |
|---|---|
| PubChem CID | 159562803 |
| Molecular Formula | C54H103N13O2S3 |
| Molecular Weight | 1062.71 g/mol |
| Exact Mass | 1061.75 |
| IUPAC Name | ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole |
| SMILES | CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnco1.Cc1cncs1.Cc1cocn1.Cc1cscn1.Cc1ncc[nH]1.Cc1nccs1.Cn1ccnc1 |
| InChI | InChI=1S/4C4H6N2.2C4H5NO.3C4H5NS.9C2H6/c2*1-4-2-5-3-6-4;1-6-3-2-5-4-6;1-4-5-2-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;9*1-2/h2*2-3H,1H3,(H,5,6);2-4H,1H3;2-3H,1H3,(H,5,6);5*2-3H,1H3;9*1-2H3 |
| InChIKey | MGVICOKSJVMHJR-UHFFFAOYSA-N |
| XLogP | 18.13 |
| TPSA | 194.59 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 15 |
| Rotatable Bonds | |
| Heavy Atoms | 72 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1062.71 |
| LogP ≤ 5 | 18.13 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 15 |
Frequently Asked Questions
What is the IUPAC name of Ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole?
The IUPAC name of Ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole (CID 159562803) is ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole.
What is the SMILES notation for Ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole?
The canonical SMILES for Ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole is CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cnc[nH]1.Cc1cnc[nH]1.Cc1cnco1.Cc1cncs1.Cc1cocn1.Cc1cscn1.Cc1ncc[nH]1.Cc1nccs1.Cn1ccnc1.
What is the InChIKey of Ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole?
The InChIKey is MGVICOKSJVMHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/4C4H6N2.2C4H5NO.3C4H5NS.9C2H6/c2*1-4-2-5-3-6-4;1-6-3-2-5-4-6;1-4-5-2-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-2-6-3-5-4;1-4-2-5-3-6-4;1-4-5-2-3-6-4;9*1-2/h2*2-3H,1H3,(H,5,6);2-4H,1H3;2-3H,1H3,(H,5,6);5*2-3H,1H3;9*1-2H3.
What are the key properties of Ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole?
Ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole has a molecular weight of 1062.71 g/mol, XLogP of 18.13, 0 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for Ethane;1-methylimidazole;2-methyl-1H-imidazole;bis(5-methyl-1H-imidazole);4-methyl-1,3-oxazole;5-methyl-1,3-oxazole;2-methyl-1,3-thiazole;4-methyl-1,3-thiazole;5-methyl-1,3-thiazole is sourced from PubChem (CID 159562803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159562803 — identifiers, structure, computed properties (public domain)
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