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

C13H12BrN3O3S — CID 79706195

IUPAC2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1ccc(Br)cc1N)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H12BrN3O3S/c1-6(12-17-10(5-21-12)13(19)20)16-11(18)8-3-2-7(14)4-9(8)15/h2-6H,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyCWULJQASQCAPPG-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.68
Rot. Bonds4

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

2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 79706195) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID79706195
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(=O)c1ccc(Br)cc1N)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H12BrN3O3S/c1-6(12-17-10(5-21-12)13(19)20)16-11(18)8-3-2-7(14)4-9(8)15/h2-6H,15H2,1H3,(H,16,18)(H,19,20)
InChIKeyCWULJQASQCAPPG-UHFFFAOYSA-N
XLogP2.68
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114368127
2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 107949317
2-amino-4-bromo-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
CID 79722891
2-[1-[(5-bromopyridine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380991
2-[1-[(2-fluoro-5-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66381371
2-[1-(thiadiazole-5-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66378842
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-[(2-fluoro-3-methylbenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 81480664
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-[1-[[4-(aminomethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379052
2-[1-[(3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380008

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 79706195) is 2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(NC(=O)c1ccc(Br)cc1N)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is CWULJQASQCAPPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c1-6(12-17-10(5-21-12)13(19)20)16-11(18)8-3-2-7(14)4-9(8)15/h2-6H,15H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 370.23 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 79706195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).