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

C7H6BrNO2S — CID 84706444

IUPAC2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(Br)sc1C1CC1
InChIInChI=1S/C7H6BrNO2S/c8-7-9-4(6(10)11)5(12-7)3-1-2-3/h3H,1-2H2,(H,10,11)
InChIKeyRTRDSWYJZRWTQI-UHFFFAOYSA-N
MW248.10 g/mol
LogP2.48
Rot. Bonds2

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

2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid (PubChem CID 84706444) has the molecular formula C7H6BrNO2S and a molecular weight of 248.10 g/mol. Its IUPAC name is 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid
PubChem CID84706444
Molecular FormulaC7H6BrNO2S
Molecular Weight248.10 g/mol
Exact Mass246.93
IUPAC Name2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1nc(Br)sc1C1CC1
InChIInChI=1S/C7H6BrNO2S/c8-7-9-4(6(10)11)5(12-7)3-1-2-3/h3H,1-2H2,(H,10,11)
InChIKeyRTRDSWYJZRWTQI-UHFFFAOYSA-N
XLogP2.48
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.10
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid (CID 84706444) is 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid is O=C(O)c1nc(Br)sc1C1CC1.
What is the InChIKey of 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid?
The InChIKey is RTRDSWYJZRWTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrNO2S/c8-7-9-4(6(10)11)5(12-7)3-1-2-3/h3H,1-2H2,(H,10,11).
What are the key properties of 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid?
2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid has a molecular weight of 248.10 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-cyclopropyl-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 84706444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).