2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid

C7H7BrClNO2S — CID 118524418

IUPAC2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid
SMILESCCC(C(=O)O)c1nc(Br)sc1Cl
InChIInChI=1S/C7H7BrClNO2S/c1-2-3(6(11)12)4-5(9)13-7(8)10-4/h3H,2H2,1H3,(H,11,12)
InChIKeyZKWDPFXDNGZLDX-UHFFFAOYSA-N
MW284.56 g/mol
LogP3.14
Rot. Bonds3

About 2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid

2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid (PubChem CID 118524418) has the molecular formula C7H7BrClNO2S and a molecular weight of 284.56 g/mol. Its IUPAC name is 2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid
PubChem CID118524418
Molecular FormulaC7H7BrClNO2S
Molecular Weight284.56 g/mol
Exact Mass282.91
IUPAC Name2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid
SMILESCCC(C(=O)O)c1nc(Br)sc1Cl
InChIInChI=1S/C7H7BrClNO2S/c1-2-3(6(11)12)4-5(9)13-7(8)10-4/h3H,2H2,1H3,(H,11,12)
InChIKeyZKWDPFXDNGZLDX-UHFFFAOYSA-N
XLogP3.14
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.56
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid?
The IUPAC name of 2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid (CID 118524418) is 2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid.
What is the SMILES notation for 2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid?
The canonical SMILES for 2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid is CCC(C(=O)O)c1nc(Br)sc1Cl.
What is the InChIKey of 2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid?
The InChIKey is ZKWDPFXDNGZLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrClNO2S/c1-2-3(6(11)12)4-5(9)13-7(8)10-4/h3H,2H2,1H3,(H,11,12).
What are the key properties of 2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid?
2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid has a molecular weight of 284.56 g/mol, XLogP of 3.14, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-chloro-1,3-thiazol-4-yl)butanoic acid is sourced from PubChem (CID 118524418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).