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

C8H11NO2S — CID 90326029

IUPAC5-butyl-1,2-thiazole-3-carboxylic acid
SMILESCCCCc1cc(C(=O)O)ns1
InChIInChI=1S/C8H11NO2S/c1-2-3-4-6-5-7(8(10)11)9-12-6/h5H,2-4H2,1H3,(H,10,11)
InChIKeyVFUTXXPGDYMSTK-UHFFFAOYSA-N
MW185.25 g/mol
LogP2.18
Rot. Bonds4

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

5-butyl-1,2-thiazole-3-carboxylic acid (PubChem CID 90326029) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 5-butyl-1,2-thiazole-3-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1,2-thiazole-3-carboxylic acid
PubChem CID90326029
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name5-butyl-1,2-thiazole-3-carboxylic acid
SMILESCCCCc1cc(C(=O)O)ns1
InChIInChI=1S/C8H11NO2S/c1-2-3-4-6-5-7(8(10)11)9-12-6/h5H,2-4H2,1H3,(H,10,11)
InChIKeyVFUTXXPGDYMSTK-UHFFFAOYSA-N
XLogP2.18
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-1,2-thiazole-3-carboxylic acid?
The IUPAC name of 5-butyl-1,2-thiazole-3-carboxylic acid (CID 90326029) is 5-butyl-1,2-thiazole-3-carboxylic acid.
What is the SMILES notation for 5-butyl-1,2-thiazole-3-carboxylic acid?
The canonical SMILES for 5-butyl-1,2-thiazole-3-carboxylic acid is CCCCc1cc(C(=O)O)ns1.
What is the InChIKey of 5-butyl-1,2-thiazole-3-carboxylic acid?
The InChIKey is VFUTXXPGDYMSTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-2-3-4-6-5-7(8(10)11)9-12-6/h5H,2-4H2,1H3,(H,10,11).
What are the key properties of 5-butyl-1,2-thiazole-3-carboxylic acid?
5-butyl-1,2-thiazole-3-carboxylic acid has a molecular weight of 185.25 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1,2-thiazole-3-carboxylic acid is sourced from PubChem (CID 90326029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).