4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid

C15H15BrN2O3S — CID 29135792

IUPAC4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H15BrN2O3S/c16-11-4-1-3-10(7-11)15-18-12(9-22-15)8-13(19)17-6-2-5-14(20)21/h1,3-4,7,9H,2,5-6,8H2,(H,17,19)(H,20,21)
InChIKeyKAZASFSOSLZUAU-UHFFFAOYSA-N
MW383.27 g/mol
LogP3.10
Rot. Bonds7

About 4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid

4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (PubChem CID 29135792) has the molecular formula C15H15BrN2O3S and a molecular weight of 383.27 g/mol. Its IUPAC name is 4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
PubChem CID29135792
Molecular FormulaC15H15BrN2O3S
Molecular Weight383.27 g/mol
Exact Mass382.00
IUPAC Name4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
SMILESO=C(O)CCCNC(=O)Cc1csc(-c2cccc(Br)c2)n1
InChIInChI=1S/C15H15BrN2O3S/c16-11-4-1-3-10(7-11)15-18-12(9-22-15)8-13(19)17-6-2-5-14(20)21/h1,3-4,7,9H,2,5-6,8H2,(H,17,19)(H,20,21)
InChIKeyKAZASFSOSLZUAU-UHFFFAOYSA-N
XLogP3.10
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-phenoxyethyl)acetamide
CID 29426799
7-[[2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]heptanoic acid
CID 119227175
4-[[2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid
CID 119170578
N-(2-amino-2-methylpropyl)-2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetamide;dihydrochloride
CID 119629857
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[2-(ethylamino)-2-oxoethyl]acetamide
CID 9489302
4-[[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]methyl]benzoic acid
CID 29139384
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 9455412
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(4-methylcyclohexyl)acetamide
CID 55363994
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-pyridin-4-ylacetamide
CID 27700220
N-[3-[[2-(3-bromophenyl)-1,3-thiazol-4-yl]methylamino]propyl]acetamide
CID 119111398
2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]-N-(2-methylphenyl)acetamide
CID 30267673
6-[[2-[2-(2-fluorophenyl)-1,3-thiazol-4-yl]acetyl]amino]hexanoic acid
CID 45493291

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The IUPAC name of 4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid (CID 29135792) is 4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid.
What is the SMILES notation for 4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The canonical SMILES for 4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is O=C(O)CCCNC(=O)Cc1csc(-c2cccc(Br)c2)n1.
What is the InChIKey of 4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
The InChIKey is KAZASFSOSLZUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O3S/c16-11-4-1-3-10(7-11)15-18-12(9-22-15)8-13(19)17-6-2-5-14(20)21/h1,3-4,7,9H,2,5-6,8H2,(H,17,19)(H,20,21).
What are the key properties of 4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid?
4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid has a molecular weight of 383.27 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(3-bromophenyl)-1,3-thiazol-4-yl]acetyl]amino]butanoic acid is sourced from PubChem (CID 29135792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).