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

C15H16BrN3O3S — CID 122006908

IUPAC3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC(=O)O)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C15H16BrN3O3S/c1-9(18-15(22)17-7-6-13(20)21)14-19-12(8-23-14)10-2-4-11(16)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H2,17,18,22)
InChIKeySLTNDKGUSWUXOD-UHFFFAOYSA-N
MW398.28 g/mol
LogP3.41
Rot. Bonds6

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

3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid (PubChem CID 122006908) has the molecular formula C15H16BrN3O3S and a molecular weight of 398.28 g/mol. Its IUPAC name is 3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid
PubChem CID122006908
Molecular FormulaC15H16BrN3O3S
Molecular Weight398.28 g/mol
Exact Mass397.01
IUPAC Name3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid
SMILESCC(NC(=O)NCCC(=O)O)c1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C15H16BrN3O3S/c1-9(18-15(22)17-7-6-13(20)21)14-19-12(8-23-14)10-2-4-11(16)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H2,17,18,22)
InChIKeySLTNDKGUSWUXOD-UHFFFAOYSA-N
XLogP3.41
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.28
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]-4-(methylamino)butanamide
CID 119812957
(2R)-2-amino-N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]propanamide;hydrochloride
CID 119340387
3-[[(1S)-1-(4-bromophenyl)ethyl]carbamoylamino]propanoic acid
CID 94221926
2-[[(1S)-1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]amino]ethanol
CID 97353571
4-(4-bromophenyl)-4-oxo-N-[1-(4-pyridin-4-yl-1,3-thiazol-2-yl)ethyl]butanamide
CID 86933082
N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119812966
N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]-2-methylbenzamide
CID 146094803
1-[(1R)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]-3-(pyridin-4-ylmethyl)urea
CID 95760159
3-[methyl-[1-(4-phenyl-1,3-thiazol-2-yl)ethylcarbamoyl]amino]propanoic acid
CID 122001267
N-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethyl]piperidine-2-carboxamide
CID 119340374
3-[1-(4-bromo-2-methoxyphenyl)ethylcarbamoylamino]propanoic acid
CID 122011366
8-oxo-N-[(1S)-1-(4-phenyl-1,3-thiazol-2-yl)ethyl]nonanamide
CID 97089517

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid?
The IUPAC name of 3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid (CID 122006908) is 3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid.
What is the SMILES notation for 3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid?
The canonical SMILES for 3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid is CC(NC(=O)NCCC(=O)O)c1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of 3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid?
The InChIKey is SLTNDKGUSWUXOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O3S/c1-9(18-15(22)17-7-6-13(20)21)14-19-12(8-23-14)10-2-4-11(16)5-3-10/h2-5,8-9H,6-7H2,1H3,(H,20,21)(H2,17,18,22).
What are the key properties of 3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid?
3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid has a molecular weight of 398.28 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]ethylcarbamoylamino]propanoic acid is sourced from PubChem (CID 122006908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).