2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H10Br2N2O3S — CID 114368127

IUPAC2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1cc(Br)ccc1Br)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H10Br2N2O3S/c1-6(12-17-10(5-21-12)13(19)20)16-11(18)8-4-7(14)2-3-9(8)15/h2-6H,1H3,(H,16,18)(H,19,20)
InChIKeyAOIQYMKHGXTQPI-UHFFFAOYSA-N
MW434.11 g/mol
LogP3.86
Rot. Bonds4

About 2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 114368127) has the molecular formula C13H10Br2N2O3S and a molecular weight of 434.11 g/mol. Its IUPAC name is 2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID114368127
Molecular FormulaC13H10Br2N2O3S
Molecular Weight434.11 g/mol
Exact Mass431.88
IUPAC Name2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1cc(Br)ccc1Br)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H10Br2N2O3S/c1-6(12-17-10(5-21-12)13(19)20)16-11(18)8-4-7(14)2-3-9(8)15/h2-6H,1H3,(H,16,18)(H,19,20)
InChIKeyAOIQYMKHGXTQPI-UHFFFAOYSA-N
XLogP3.86
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.11
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79706195
2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 107949317
2-[1-[(5-bromopyridine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380991
2-[1-[(2-fluoro-3-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 81480664
2-[1-[(2-fluoro-5-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66381371
2-[1-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373640
2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378843
2,5-dibromo-N-[(1S)-1-phenylethyl]benzamide
CID 1019458
2-[1-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380008
2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 81453332
2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720895
2-[1-[(3-chloro-4-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378644

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 114368127) is 2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)c1cc(Br)ccc1Br)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AOIQYMKHGXTQPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br2N2O3S/c1-6(12-17-10(5-21-12)13(19)20)16-11(18)8-4-7(14)2-3-9(8)15/h2-6H,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 434.11 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 114368127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).