2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid

C13H14BrN3O3S — CID 66378843

IUPAC2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCn1cc(Br)cc1C(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H14BrN3O3S/c1-3-17-5-8(14)4-10(17)11(18)15-7(2)12-16-9(6-21-12)13(19)20/h4-7H,3H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyHKUBJQNVRCKFOE-UHFFFAOYSA-N
MW372.24 g/mol
LogP2.92
Rot. Bonds5

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

2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66378843) has the molecular formula C13H14BrN3O3S and a molecular weight of 372.24 g/mol. Its IUPAC name is 2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66378843
Molecular FormulaC13H14BrN3O3S
Molecular Weight372.24 g/mol
Exact Mass370.99
IUPAC Name2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCCn1cc(Br)cc1C(=O)NC(C)c1nc(C(=O)O)cs1
InChIInChI=1S/C13H14BrN3O3S/c1-3-17-5-8(14)4-10(17)11(18)15-7(2)12-16-9(6-21-12)13(19)20/h4-7H,3H2,1-2H3,(H,15,18)(H,19,20)
InChIKeyHKUBJQNVRCKFOE-UHFFFAOYSA-N
XLogP2.92
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.24
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-[(5-bromopyridine-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66380991
2-[1-[(2,5-dibromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 114368127
4-bromo-N-[1-(4-bromophenyl)ethyl]-1-ethylpyrrole-2-carboxamide
CID 63529149
2-[1-[(2-amino-4-bromobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79706195
4-bromo-1-ethyl-N-(3-methylbutan-2-yl)pyrrole-2-carboxamide
CID 43641426
2-[1-[(2,5-dibromothiophene-3-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 107949317
2-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]-3-methylbutanoic acid
CID 43639540
2-[1-[(1-methyl-2-oxopyridine-4-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373640
2-[1-[3-(ethylamino)propanoylamino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66379246
4-bromo-N-[1-(3-bromophenyl)ethyl]-1-ethylpyrrole-2-carboxamide
CID 63529315
N-[(2S)-1-aminopropan-2-yl]-4-bromo-1-ethylpyrrole-2-carboxamide
CID 120508288
2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
CID 16720895

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66378843) is 2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CCn1cc(Br)cc1C(=O)NC(C)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HKUBJQNVRCKFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3S/c1-3-17-5-8(14)4-10(17)11(18)15-7(2)12-16-9(6-21-12)13(19)20/h4-7H,3H2,1-2H3,(H,15,18)(H,19,20).
What are the key properties of 2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 372.24 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-1-ethylpyrrole-2-carbonyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66378843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).