4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid

C10H13NO3S — CID 165484770

IUPAC4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid
SMILESCCC(C)C(=O)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C10H13NO3S/c1-4-5(2)7(12)9-11-6(3)8(15-9)10(13)14/h5H,4H2,1-3H3,(H,13,14)
InChIKeyHDRDHWPILCCMJN-UHFFFAOYSA-N
MW227.28 g/mol
LogP2.38
Rot. Bonds4

About 4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid

4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 165484770) has the molecular formula C10H13NO3S and a molecular weight of 227.28 g/mol. Its IUPAC name is 4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid
PubChem CID165484770
Molecular FormulaC10H13NO3S
Molecular Weight227.28 g/mol
Exact Mass227.06
IUPAC Name4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid
SMILESCCC(C)C(=O)c1nc(C)c(C(=O)O)s1
InChIInChI=1S/C10H13NO3S/c1-4-5(2)7(12)9-11-6(3)8(15-9)10(13)14/h5H,4H2,1-3H3,(H,13,14)
InChIKeyHDRDHWPILCCMJN-UHFFFAOYSA-N
XLogP2.38
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid (CID 165484770) is 4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid is CCC(C)C(=O)c1nc(C)c(C(=O)O)s1.
What is the InChIKey of 4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is HDRDHWPILCCMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO3S/c1-4-5(2)7(12)9-11-6(3)8(15-9)10(13)14/h5H,4H2,1-3H3,(H,13,14).
What are the key properties of 4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid?
4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 227.28 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methylbutanoyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 165484770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).