2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid

C11H19NO2S — CID 19738257

IUPAC2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid
SMILESCCCCCCN1SC(C(=O)O)=CC1C
InChIInChI=1S/C11H19NO2S/c1-3-4-5-6-7-12-9(2)8-10(15-12)11(13)14/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyXZHGDNDXVMFRCZ-UHFFFAOYSA-N
MW229.34 g/mol
LogP2.89
Rot. Bonds6

About 2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid

2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid (PubChem CID 19738257) has the molecular formula C11H19NO2S and a molecular weight of 229.34 g/mol. Its IUPAC name is 2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid
PubChem CID19738257
Molecular FormulaC11H19NO2S
Molecular Weight229.34 g/mol
Exact Mass229.11
IUPAC Name2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid
SMILESCCCCCCN1SC(C(=O)O)=CC1C
InChIInChI=1S/C11H19NO2S/c1-3-4-5-6-7-12-9(2)8-10(15-12)11(13)14/h8-9H,3-7H2,1-2H3,(H,13,14)
InChIKeyXZHGDNDXVMFRCZ-UHFFFAOYSA-N
XLogP2.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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acetic acid;nonane
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2-nonyl-1,3,2-benzodithiazole
CID 10379010
decane;phthalic acid
CID 158763790
carbonic acid;bis(hexane)
CID 173367789
dimethyl 1-hexyl-4-methyl-4H-pyridine-2,3-dicarboxylate
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1-heptyl-2-methylpyrrolidine-3-carboxylic acid
CID 79371042
1-decylpyrrole-2-carboxylic acid
CID 79103270
1-hexadecyl-3,4-dimethylpyrrolidine-2,5-dione
CID 58800399
2-tetradecylthiophene-3-carboxylic acid
CID 67293637

Frequently Asked Questions

What is the IUPAC name of 2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid?
The IUPAC name of 2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid (CID 19738257) is 2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid?
The canonical SMILES for 2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid is CCCCCCN1SC(C(=O)O)=CC1C.
What is the InChIKey of 2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid?
The InChIKey is XZHGDNDXVMFRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2S/c1-3-4-5-6-7-12-9(2)8-10(15-12)11(13)14/h8-9H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid?
2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid has a molecular weight of 229.34 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexyl-3-methyl-3H-1,2-thiazole-5-carboxylic acid is sourced from PubChem (CID 19738257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).