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

C11H17NO2S — CID 19885553

IUPAC4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCCCc1nc(C)sc1C(=O)O
InChIInChI=1S/C11H17NO2S/c1-3-4-5-6-7-9-10(11(13)14)15-8(2)12-9/h3-7H2,1-2H3,(H,13,14)
InChIKeyUTNBJDASAVWTMT-UHFFFAOYSA-N
MW227.33 g/mol
LogP3.27
Rot. Bonds6

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

4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 19885553) has the molecular formula C11H17NO2S and a molecular weight of 227.33 g/mol. Its IUPAC name is 4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID19885553
Molecular FormulaC11H17NO2S
Molecular Weight227.33 g/mol
Exact Mass227.10
IUPAC Name4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCCCc1nc(C)sc1C(=O)O
InChIInChI=1S/C11H17NO2S/c1-3-4-5-6-7-9-10(11(13)14)15-8(2)12-9/h3-7H2,1-2H3,(H,13,14)
InChIKeyUTNBJDASAVWTMT-UHFFFAOYSA-N
XLogP3.27
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.33
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,4-dihexyl-1,3-thiazole-5-carboxylic acid
CID 19885477
4-ethyl-2-nonyl-1,3-thiazole-5-carboxylic acid
CID 82154814
2-(5-hexadecyl-2-methyl-1,3-thiazol-4-yl)acetic acid
CID 102100077
ethane;4-(hydroxymethyl)-2-methyl-1,3-thiazole-5-carboxylic acid
CID 143933478
4-butyl-2-(chloromethyl)-1,3-thiazole-5-carboxylic acid
CID 19885510
ethane;2-methyl-4-(2-phenylethyl)-1,3-thiazole-5-carboxylic acid
CID 143933440
2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid
CID 13015610
4-[(4-butoxyphenyl)methyl]-2-methyl-1,3-thiazole-5-carboxylic acid;ethane
CID 143933460
2-amino-4-propyl-1,3-thiazole-5-carboxylic acid
CID 82225421
4-pentyl-1,3-thiazole-5-carboxylic acid
CID 19885521
2-methyl-4-[2-(3-methylphenyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 22003636
7-[5-[(E)-3-hydroxyoct-1-enyl]-2-methyl-1,3-thiazol-4-yl]heptanoic acid
CID 21406428

Frequently Asked Questions

What is the IUPAC name of 4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid (CID 19885553) is 4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid is CCCCCCc1nc(C)sc1C(=O)O.
What is the InChIKey of 4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UTNBJDASAVWTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2S/c1-3-4-5-6-7-9-10(11(13)14)15-8(2)12-9/h3-7H2,1-2H3,(H,13,14).
What are the key properties of 4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid?
4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 227.33 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hexyl-2-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19885553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).