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

C7H8BrNO2S — CID 13015610

IUPAC2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(Br)sc1C(=O)O
InChIInChI=1S/C7H8BrNO2S/c1-2-3-4-5(6(10)11)12-7(8)9-4/h2-3H2,1H3,(H,10,11)
InChIKeyCWHXBYKCDWDCKL-UHFFFAOYSA-N
MW250.12 g/mol
LogP2.56
Rot. Bonds3

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

2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid (PubChem CID 13015610) has the molecular formula C7H8BrNO2S and a molecular weight of 250.12 g/mol. Its IUPAC name is 2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid
PubChem CID13015610
Molecular FormulaC7H8BrNO2S
Molecular Weight250.12 g/mol
Exact Mass248.95
IUPAC Name2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid
SMILESCCCc1nc(Br)sc1C(=O)O
InChIInChI=1S/C7H8BrNO2S/c1-2-3-4-5(6(10)11)12-7(8)9-4/h2-3H2,1H3,(H,10,11)
InChIKeyCWHXBYKCDWDCKL-UHFFFAOYSA-N
XLogP2.56
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.12
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid (CID 13015610) is 2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid is CCCc1nc(Br)sc1C(=O)O.
What is the InChIKey of 2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is CWHXBYKCDWDCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8BrNO2S/c1-2-3-4-5(6(10)11)12-7(8)9-4/h2-3H2,1H3,(H,10,11).
What are the key properties of 2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid?
2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 250.12 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-propyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 13015610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).