5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole

C₄₁H₆₈N₆O₂S₂ — CID 158547602

About 5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole

5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole (PubChem CID 158547602) has the molecular formula C₄₁H₆₈N₆O₂S₂ and a molecular weight of 741.17 g/mol. Its IUPAC name is 5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole.

Molecular Properties

• Compound Name: 5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole
• PubChem CID: 158547602
• Molecular Formula: C₄₁H₆₈N₆O₂S₂
• Molecular Weight: 741.17 g/mol
• Exact Mass: 740.48
• IUPAC Name: 5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole
• SMILES: CCc1ncsc1C(C)(C)C.Cc1nccn1C(C)(C)C.Cc1ncoc1C(C)(C)C.Cc1ncsc1C(C)(C)C.Cc1nocc1C(C)(C)C
• InChI: InChI=1S/C9H15NS.C8H14N2.2C8H13NO.C8H13NS/c1-5-7-8(9(2,3)4)11-6-10-7;1-7-9-5-6-10(7)8(2,3)4;1-6-7(8(2,3)4)10-5-9-6;1-6-7(5-10-9-6)8(2,3)4;1-6-7(8(2,3)4)10-5-9-6/h6H,5H2,1-4H3;5-6H,1-4H3;3*5H,1-4H3
• InChIKey: HPHUOXPIXARLDC-UHFFFAOYSA-N
• XLogP: 12.26
• TPSA: 95.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 1
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.17
LogP ≤ 5	12.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole?

The IUPAC name of 5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole (CID 158547602) is 5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole.

What is the SMILES notation for 5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole?

The canonical SMILES for 5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole is CCc1ncsc1C(C)(C)C.Cc1nccn1C(C)(C)C.Cc1ncoc1C(C)(C)C.Cc1ncsc1C(C)(C)C.Cc1nocc1C(C)(C)C.

What is the InChIKey of 5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole?

The InChIKey is HPHUOXPIXARLDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NS.C8H14N2.2C8H13NO.C8H13NS/c1-5-7-8(9(2,3)4)11-6-10-7;1-7-9-5-6-10(7)8(2,3)4;1-6-7(8(2,3)4)10-5-9-6;1-6-7(5-10-9-6)8(2,3)4;1-6-7(8(2,3)4)10-5-9-6/h6H,5H2,1-4H3;5-6H,1-4H3;3*5H,1-4H3.

What are the key properties of 5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole?

5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole has a molecular weight of 741.17 g/mol, XLogP of 12.26, 1 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-4-ethyl-1,3-thiazole;1-tert-butyl-2-methylimidazole;4-tert-butyl-3-methyl-1,2-oxazole;5-tert-butyl-4-methyl-1,3-oxazole;5-tert-butyl-4-methyl-1,3-thiazole is sourced from PubChem (CID 158547602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158547602 — identifiers, structure, computed properties (public domain)

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