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

C10H15NO2S — CID 115422774

IUPAC5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(CCC(C)C)nc1C(=O)O
InChIInChI=1S/C10H15NO2S/c1-6(2)4-5-8-11-9(10(12)13)7(3)14-8/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyVNEQFBDJNKNRIQ-UHFFFAOYSA-N
MW213.30 g/mol
LogP2.74
Rot. Bonds4

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

5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid (PubChem CID 115422774) has the molecular formula C10H15NO2S and a molecular weight of 213.30 g/mol. Its IUPAC name is 5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid
PubChem CID115422774
Molecular FormulaC10H15NO2S
Molecular Weight213.30 g/mol
Exact Mass213.08
IUPAC Name5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid
SMILESCc1sc(CCC(C)C)nc1C(=O)O
InChIInChI=1S/C10H15NO2S/c1-6(2)4-5-8-11-9(10(12)13)7(3)14-8/h6H,4-5H2,1-3H3,(H,12,13)
InChIKeyVNEQFBDJNKNRIQ-UHFFFAOYSA-N
XLogP2.74
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422683
2-(cyclopropylmethyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422719
2-(acetamidomethyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 110477259
5-methyl-2-(6-methylheptan-2-ylamino)-1,3-thiazole-4-carboxylic acid
CID 115424136
5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid
CID 115422064
5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 80503554
5-(aminomethyl)-2-(2-methylpropyl)-1,3-thiazole-4-carboxylic acid
CID 115059841
2-[(2-bromophenyl)methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422776
methyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 115422950
ethyl 5-methyl-2-propyl-1,3-thiazole-4-carboxylate
CID 116526179
2-(diethylamino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422730
2-[[carboxy(3-phenylpropyl)amino]methyl]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 70349303

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid (CID 115422774) is 5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid is Cc1sc(CCC(C)C)nc1C(=O)O.
What is the InChIKey of 5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid?
The InChIKey is VNEQFBDJNKNRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2S/c1-6(2)4-5-8-11-9(10(12)13)7(3)14-8/h6H,4-5H2,1-3H3,(H,12,13).
What are the key properties of 5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid?
5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid has a molecular weight of 213.30 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115422774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).