2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid

C9H13NO2S — CID 115422683

IUPAC2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCCCCc1nc(C(=O)O)c(C)s1
InChIInChI=1S/C9H13NO2S/c1-3-4-5-7-10-8(9(11)12)6(2)13-7/h3-5H2,1-2H3,(H,11,12)
InChIKeyVJQMOQOZBUSROQ-UHFFFAOYSA-N
MW199.28 g/mol
LogP2.49
Rot. Bonds4

About 2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid

2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid (PubChem CID 115422683) has the molecular formula C9H13NO2S and a molecular weight of 199.28 g/mol. Its IUPAC name is 2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid
PubChem CID115422683
Molecular FormulaC9H13NO2S
Molecular Weight199.28 g/mol
Exact Mass199.07
IUPAC Name2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid
SMILESCCCCc1nc(C(=O)O)c(C)s1
InChIInChI=1S/C9H13NO2S/c1-3-4-5-7-10-8(9(11)12)6(2)13-7/h3-5H2,1-2H3,(H,11,12)
InChIKeyVJQMOQOZBUSROQ-UHFFFAOYSA-N
XLogP2.49
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-acetyl-2-butyl-1,3-thiazole-4-carboxylic acid
CID 106696405
5-methyl-2-(3-methylbutyl)-1,3-thiazole-4-carboxylic acid
CID 115422774
5-methyl-2-(propylaminomethyl)-1,3-thiazole-4-carboxylic acid
CID 115422064
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-(cyclopropylmethyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422719
2-(acetamidomethyl)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 110477259
2-[butyl(ethyl)amino]-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115423388
2-(4-butylanilino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115423504
2-(diethylamino)-5-methyl-1,3-thiazole-4-carboxylic acid
CID 115422730
5-methyl-2-(phenoxymethyl)-1,3-thiazole-4-carboxylic acid
CID 80503554
ethyl 2-(2-aminoethyl)-5-methyl-1,3-thiazole-4-carboxylate
CID 116527168

Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid (CID 115422683) is 2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid is CCCCc1nc(C(=O)O)c(C)s1.
What is the InChIKey of 2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is VJQMOQOZBUSROQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-3-4-5-7-10-8(9(11)12)6(2)13-7/h3-5H2,1-2H3,(H,11,12).
What are the key properties of 2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid?
2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 199.28 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-methyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 115422683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).