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

C9H13NO2S — CID 70368097

IUPAC2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC(C)C)c(C(=O)O)s1
InChIInChI=1S/C9H13NO2S/c1-5(2)4-7-8(9(11)12)13-6(3)10-7/h5H,4H2,1-3H3,(H,11,12)
InChIKeyYJVWKKKUICAWBF-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.35
Rot. Bonds3

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

2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 70368097) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
PubChem CID70368097
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CC(C)C)c(C(=O)O)s1
InChIInChI=1S/C9H13NO2S/c1-5(2)4-7-8(9(11)12)13-6(3)10-7/h5H,4H2,1-3H3,(H,11,12)
InChIKeyYJVWKKKUICAWBF-UHFFFAOYSA-N
XLogP2.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(Ethoxycarbonyl)piperidin-4-yl]-2-methyl-1,3-thiazole-5-carboxylic acid
CID 3239539
4-Cyclopropyl-1,3-thiazole-5-carboxylic acid
CID 71695492
4-(Propan-2-yl)-1,3-thiazole-5-carboxylic acid
CID 13015604
4-Ethyl-2-methyl-1,3-thiazole-5-carboxylic acid
CID 14648765
2-Methyl-4-propyl-5-thiazolecarboxylic acid
CID 14653141
4-Tert-butyl-2-methyl-1,3-thiazole-5-carboxylic acid
CID 19885551
4-Thiazolecarboxylic acid, 2-methyl-5-propyl-
CID 83290667
Methyl 2-bromo-4-cyclopropyl-1,3-thiazole-5-carboxylate
CID 129972428
Ethyl 2-methyl-4-propyl-1,3-thiazole-5-carboxylate
CID 56737794
4-Cyclopentyl-1,3-thiazole-5-carboxylic acid
CID 75449177
4-Butyl-2-fluoro-1,3-thiazole-5-carboxylic acid
CID 19885482
2-Fluoro-4-propan-2-yl-1,3-thiazole-5-carboxylic acid
CID 19885487

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid (CID 70368097) is 2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is Cc1nc(CC(C)C)c(C(=O)O)s1.
What is the InChIKey of 2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is YJVWKKKUICAWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-5(2)4-7-8(9(11)12)13-6(3)10-7/h5H,4H2,1-3H3,(H,11,12).
What are the key properties of 2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid?
2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 199.27 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-methylpropyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70368097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).