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

C12H10BrNO2S — CID 112641517

IUPAC2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1cncs1)c1cccc(Br)c1
InChIInChI=1S/C12H10BrNO2S/c13-9-3-1-2-8(4-9)11(12(15)16)5-10-6-14-7-17-10/h1-4,6-7,11H,5H2,(H,15,16)
InChIKeyFWMZCEXNTJJOAU-UHFFFAOYSA-N
MW312.19 g/mol
LogP3.32
Rot. Bonds4

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

2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid (PubChem CID 112641517) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid
PubChem CID112641517
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid
SMILESO=C(O)C(Cc1cncs1)c1cccc(Br)c1
InChIInChI=1S/C12H10BrNO2S/c13-9-3-1-2-8(4-9)11(12(15)16)5-10-6-14-7-17-10/h1-4,6-7,11H,5H2,(H,15,16)
InChIKeyFWMZCEXNTJJOAU-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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5-[[(R)-(3-bromophenyl)-phenylmethyl]sulfanylmethyl]-1,3-thiazole
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2-(3-bromophenyl)-3-(2,6-difluorophenyl)propanoic acid
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CID 112642587
2-(3-bromophenyl)-3-(4-ethylphenyl)propanoic acid
CID 79441100
4-[2-(3-bromophenyl)-2-carboxyethyl]benzoic acid
CID 67211572
2-(3-bromophenyl)-3-(1,3-diethylpyrazol-5-yl)propanoic acid
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(2S)-2-hydroxy-3-(1,3-thiazol-5-yl)propanoic acid
CID 124595713
2-[(3-fluorophenyl)methyl]-3-(1,3-thiazol-5-yl)propanoic acid
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3-bromo-N-[2-(1,3-thiazol-5-yl)ethyl]benzamide
CID 110717489

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid?
The IUPAC name of 2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid (CID 112641517) is 2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid?
The canonical SMILES for 2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid is O=C(O)C(Cc1cncs1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid?
The InChIKey is FWMZCEXNTJJOAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c13-9-3-1-2-8(4-9)11(12(15)16)5-10-6-14-7-17-10/h1-4,6-7,11H,5H2,(H,15,16).
What are the key properties of 2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid?
2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid has a molecular weight of 312.19 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-3-(1,3-thiazol-5-yl)propanoic acid is sourced from PubChem (CID 112641517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).