4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid

C13H12BrNO2S — CID 84606686

IUPAC4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1ncsc1-c1cccc(Br)c1
InChIInChI=1S/C13H12BrNO2S/c14-10-4-1-3-9(7-10)13-11(15-8-18-13)5-2-6-12(16)17/h1,3-4,7-8H,2,5-6H2,(H,16,17)
InChIKeyAZOBQOYMQRYEHD-UHFFFAOYSA-N
MW326.22 g/mol
LogP3.98
Rot. Bonds5

About 4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid

4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid (PubChem CID 84606686) has the molecular formula C13H12BrNO2S and a molecular weight of 326.22 g/mol. Its IUPAC name is 4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid
PubChem CID84606686
Molecular FormulaC13H12BrNO2S
Molecular Weight326.22 g/mol
Exact Mass324.98
IUPAC Name4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1ncsc1-c1cccc(Br)c1
InChIInChI=1S/C13H12BrNO2S/c14-10-4-1-3-9(7-10)13-11(15-8-18-13)5-2-6-12(16)17/h1,3-4,7-8H,2,5-6H2,(H,16,17)
InChIKeyAZOBQOYMQRYEHD-UHFFFAOYSA-N
XLogP3.98
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.22
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid
CID 116899863
3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid
CID 82308929
4-[4-(3-bromophenyl)-2-oxo-1,3-thiazol-3-yl]butanoic acid
CID 43286966
3-(5-bromo-1,3-thiazol-4-yl)propanoic acid
CID 83692812
4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 29135792
3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007066
3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid
CID 84605380
3-[2-(3-bromophenyl)-4-chloro-1H-imidazol-5-yl]propanoic acid
CID 84608660
2-[4-(3-bromophenyl)-2-pyridinyl]acetic acid
CID 82378249
4-(4-phenylthiophen-2-yl)butanoic acid
CID 165409992
4-(3-phenylquinolin-2-yl)butanoic acid
CID 70381801
4-(5-bromo-3-pyridinyl)butanoic acid
CID 104813709

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid (CID 84606686) is 4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1ncsc1-c1cccc(Br)c1.
What is the InChIKey of 4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is AZOBQOYMQRYEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO2S/c14-10-4-1-3-9(7-10)13-11(15-8-18-13)5-2-6-12(16)17/h1,3-4,7-8H,2,5-6H2,(H,16,17).
What are the key properties of 4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid?
4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 326.22 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 84606686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).