2,4-dihexyl-1,3-thiazole-5-carboxylic acid

C16H27NO2S — CID 19885477

IUPAC2,4-dihexyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCCCc1nc(CCCCCC)c(C(=O)O)s1
InChIInChI=1S/C16H27NO2S/c1-3-5-7-9-11-13-15(16(18)19)20-14(17-13)12-10-8-6-4-2/h3-12H2,1-2H3,(H,18,19)
InChIKeyFORVISFLNNZHAO-UHFFFAOYSA-N
MW297.46 g/mol
LogP5.09
Rot. Bonds11

About 2,4-dihexyl-1,3-thiazole-5-carboxylic acid

2,4-dihexyl-1,3-thiazole-5-carboxylic acid (PubChem CID 19885477) has the molecular formula C16H27NO2S and a molecular weight of 297.46 g/mol. Its IUPAC name is 2,4-dihexyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2,4-dihexyl-1,3-thiazole-5-carboxylic acid
PubChem CID19885477
Molecular FormulaC16H27NO2S
Molecular Weight297.46 g/mol
Exact Mass297.18
IUPAC Name2,4-dihexyl-1,3-thiazole-5-carboxylic acid
SMILESCCCCCCc1nc(CCCCCC)c(C(=O)O)s1
InChIInChI=1S/C16H27NO2S/c1-3-5-7-9-11-13-15(16(18)19)20-14(17-13)12-10-8-6-4-2/h3-12H2,1-2H3,(H,18,19)
InChIKeyFORVISFLNNZHAO-UHFFFAOYSA-N
XLogP5.09
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500297.46
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of 2,4-dihexyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2,4-dihexyl-1,3-thiazole-5-carboxylic acid (CID 19885477) is 2,4-dihexyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2,4-dihexyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2,4-dihexyl-1,3-thiazole-5-carboxylic acid is CCCCCCc1nc(CCCCCC)c(C(=O)O)s1.
What is the InChIKey of 2,4-dihexyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FORVISFLNNZHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2S/c1-3-5-7-9-11-13-15(16(18)19)20-14(17-13)12-10-8-6-4-2/h3-12H2,1-2H3,(H,18,19).
What are the key properties of 2,4-dihexyl-1,3-thiazole-5-carboxylic acid?
2,4-dihexyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 297.46 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dihexyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 19885477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).