4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid

C12H19NO3S — CID 114359392

IUPAC4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid
SMILESCOC(C)Cc1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C12H19NO3S/c1-7(16-5)6-8-13-10(12(2,3)4)9(17-8)11(14)15/h7H,6H2,1-5H3,(H,14,15)
InChIKeyUMZDONYXAQHLHB-UHFFFAOYSA-N
MW257.35 g/mol
LogP2.72
Rot. Bonds4

About 4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid

4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 114359392) has the molecular formula C12H19NO3S and a molecular weight of 257.35 g/mol. Its IUPAC name is 4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID114359392
Molecular FormulaC12H19NO3S
Molecular Weight257.35 g/mol
Exact Mass257.11
IUPAC Name4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid
SMILESCOC(C)Cc1nc(C(C)(C)C)c(C(=O)O)s1
InChIInChI=1S/C12H19NO3S/c1-7(16-5)6-8-13-10(12(2,3)4)9(17-8)11(14)15/h7H,6H2,1-5H3,(H,14,15)
InChIKeyUMZDONYXAQHLHB-UHFFFAOYSA-N
XLogP2.72
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.35
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid (CID 114359392) is 4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid is COC(C)Cc1nc(C(C)(C)C)c(C(=O)O)s1.
What is the InChIKey of 4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is UMZDONYXAQHLHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3S/c1-7(16-5)6-8-13-10(12(2,3)4)9(17-8)11(14)15/h7H,6H2,1-5H3,(H,14,15).
What are the key properties of 4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid?
4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 257.35 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(2-methoxypropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 114359392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).