2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid

C9H12BrNO2S — CID 68515406

IUPAC2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid
SMILESCCCCCc1sc(Br)nc1C(=O)O
InChIInChI=1S/C9H12BrNO2S/c1-2-3-4-5-6-7(8(12)13)11-9(10)14-6/h2-5H2,1H3,(H,12,13)
InChIKeyFBJKZKLUSGNYIQ-UHFFFAOYSA-N
MW278.17 g/mol
LogP3.34
Rot. Bonds5

About 2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid

2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid (PubChem CID 68515406) has the molecular formula C9H12BrNO2S and a molecular weight of 278.17 g/mol. Its IUPAC name is 2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid
PubChem CID68515406
Molecular FormulaC9H12BrNO2S
Molecular Weight278.17 g/mol
Exact Mass276.98
IUPAC Name2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid
SMILESCCCCCc1sc(Br)nc1C(=O)O
InChIInChI=1S/C9H12BrNO2S/c1-2-3-4-5-6-7(8(12)13)11-9(10)14-6/h2-5H2,1H3,(H,12,13)
InChIKeyFBJKZKLUSGNYIQ-UHFFFAOYSA-N
XLogP3.34
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.17
LogP ≤ 53.34
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-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid (CID 68515406) is 2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid is CCCCCc1sc(Br)nc1C(=O)O.
What is the InChIKey of 2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is FBJKZKLUSGNYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO2S/c1-2-3-4-5-6-7(8(12)13)11-9(10)14-6/h2-5H2,1H3,(H,12,13).
What are the key properties of 2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid?
2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 278.17 g/mol, XLogP of 3.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-pentyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 68515406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).