3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid

C12H10BrNO2S — CID 82308929

IUPAC3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C12H10BrNO2S/c13-9-3-1-2-8(6-9)12-14-7-10(17-12)4-5-11(15)16/h1-3,6-7H,4-5H2,(H,15,16)
InChIKeyKXFVYIKOILEEBD-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.59
Rot. Bonds4

About 3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid

3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid (PubChem CID 82308929) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid
PubChem CID82308929
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid
SMILESO=C(O)CCc1cnc(-c2cccc(Br)c2)s1
InChIInChI=1S/C12H10BrNO2S/c13-9-3-1-2-8(6-9)12-14-7-10(17-12)4-5-11(15)16/h1-3,6-7H,4-5H2,(H,15,16)
InChIKeyKXFVYIKOILEEBD-UHFFFAOYSA-N
XLogP3.59
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic 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

3-[2-(5-bromofuran-2-yl)-1,3-thiazol-5-yl]propanoic acid
CID 115091320
3-[[5-(3-bromophenyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanoic acid
CID 23007066
3-[[2-(4-bromophenyl)-1,3-thiazol-5-yl]methyl-methylamino]propanoic acid
CID 122037367
3-[2-(3-bromophenyl)-4-chloro-1H-imidazol-5-yl]propanoic acid
CID 84608660
3-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propanoic acid
CID 115091900
3-[2-(2-methoxyphenyl)-1,3-thiazol-5-yl]propanoic acid
CID 82303207
2-(2-pyridin-3-yl-1,3-thiazol-5-yl)acetic acid
CID 82286214
4-[5-(3-bromophenyl)-1,3-thiazol-4-yl]butanoic acid
CID 84606686
2-[4-(3-bromophenyl)-2-pyridinyl]acetic acid
CID 82378249
2-[4-(3-bromophenyl)-1,2-oxazol-5-yl]acetic acid
CID 105423960
4-[4-(3-bromophenyl)pyrimidin-2-yl]butanoic acid
CID 116899863
3-[2-(3-bromophenyl)-1,5-dimethylimidazol-4-yl]propanoic acid
CID 84605380

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid?
The IUPAC name of 3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid (CID 82308929) is 3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid.
What is the SMILES notation for 3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid?
The canonical SMILES for 3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid is O=C(O)CCc1cnc(-c2cccc(Br)c2)s1.
What is the InChIKey of 3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid?
The InChIKey is KXFVYIKOILEEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c13-9-3-1-2-8(6-9)12-14-7-10(17-12)4-5-11(15)16/h1-3,6-7H,4-5H2,(H,15,16).
What are the key properties of 3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid?
3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 312.19 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-bromophenyl)-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 82308929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).