3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid

C14H15BrN2O2S — CID 103486624

IUPAC3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCC(Nc1nc(CCC(=O)O)cs1)c1cccc(Br)c1
InChIInChI=1S/C14H15BrN2O2S/c1-9(10-3-2-4-11(15)7-10)16-14-17-12(8-20-14)5-6-13(18)19/h2-4,7-9H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyKAIQXQDBOOMYKK-UHFFFAOYSA-N
MW355.26 g/mol
LogP4.10
Rot. Bonds6

About 3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid

3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid (PubChem CID 103486624) has the molecular formula C14H15BrN2O2S and a molecular weight of 355.26 g/mol. Its IUPAC name is 3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
PubChem CID103486624
Molecular FormulaC14H15BrN2O2S
Molecular Weight355.26 g/mol
Exact Mass354.00
IUPAC Name3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid
SMILESCC(Nc1nc(CCC(=O)O)cs1)c1cccc(Br)c1
InChIInChI=1S/C14H15BrN2O2S/c1-9(10-3-2-4-11(15)7-10)16-14-17-12(8-20-14)5-6-13(18)19/h2-4,7-9H,5-6H2,1H3,(H,16,17)(H,18,19)
InChIKeyKAIQXQDBOOMYKK-UHFFFAOYSA-N
XLogP4.10
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[(1S)-1-(3-bromophenyl)ethyl]amino]butanoic acid
CID 81382738
3-[2-[(1-amino-3-methyl-1-oxobutan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 106347387
3-[2-(4-bromo-2,6-dimethylanilino)-1,3-thiazol-4-yl]propanoic acid
CID 103487757
3-[2-[(1-ethoxy-1-oxopropan-2-yl)amino]-1,3-thiazol-4-yl]propanoic acid
CID 103486836
1-(3-bromophenyl)-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]ethanamine
CID 113246949
3-[1-(3-bromophenyl)ethylcarbamoylamino]propanoic acid
CID 54967412
3-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]propanoic acid
CID 81371671
5-[[(1R)-1-(3-bromophenyl)ethyl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 81372143
N-[1-(3-bromophenyl)ethyl]-3-thiophen-2-ylpropanamide
CID 75871633
4-[[(1R)-1-(3-bromophenyl)ethyl]sulfamoyl]butanoic acid
CID 81371590
ethyl 3-[2-(1-pyridin-4-ylethylamino)-1,3-thiazol-4-yl]propanoate
CID 103486235
2-[[(1S)-1-(3-bromophenyl)ethyl]sulfamoyl]acetic acid
CID 81371672

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid (CID 103486624) is 3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid is CC(Nc1nc(CCC(=O)O)cs1)c1cccc(Br)c1.
What is the InChIKey of 3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid?
The InChIKey is KAIQXQDBOOMYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O2S/c1-9(10-3-2-4-11(15)7-10)16-14-17-12(8-20-14)5-6-13(18)19/h2-4,7-9H,5-6H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid?
3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid has a molecular weight of 355.26 g/mol, XLogP of 4.10, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(3-bromophenyl)ethylamino]-1,3-thiazol-4-yl]propanoic acid is sourced from PubChem (CID 103486624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).