4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid

C13H12BrN3O3S — CID 80655686

IUPAC4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)c2ccc(Br)cn2)n1
InChIInChI=1S/C13H12BrN3O3S/c14-8-4-5-10(15-6-8)12(20)17-13-16-9(7-21-13)2-1-3-11(18)19/h4-7H,1-3H2,(H,18,19)(H,16,17,20)
InChIKeySKUCRVQEQAPJKI-UHFFFAOYSA-N
MW370.23 g/mol
LogP2.96
Rot. Bonds6

About 4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid

4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid (PubChem CID 80655686) has the molecular formula C13H12BrN3O3S and a molecular weight of 370.23 g/mol. Its IUPAC name is 4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
PubChem CID80655686
Molecular FormulaC13H12BrN3O3S
Molecular Weight370.23 g/mol
Exact Mass368.98
IUPAC Name4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
SMILESO=C(O)CCCc1csc(NC(=O)c2ccc(Br)cn2)n1
InChIInChI=1S/C13H12BrN3O3S/c14-8-4-5-10(15-6-8)12(20)17-13-16-9(7-21-13)2-1-3-11(18)19/h4-7H,1-3H2,(H,18,19)(H,16,17,20)
InChIKeySKUCRVQEQAPJKI-UHFFFAOYSA-N
XLogP2.96
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 62960563
4-[2-[(6-oxo-1H-pyrazine-3-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655799
4-[2-(thiadiazole-5-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655852
4-(2-acetamido-1,3-thiazol-4-yl)butanoic acid
CID 80656385
4-[2-(thiophene-3-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656589
4-[2-(1H-pyrrole-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655849
4-[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656494
4-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80656079
4-[2-[(2-oxo-1H-pyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655774
4-[2-[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80656217
4-[2-(4-methoxybutanoylamino)-1,3-thiazol-4-yl]butanoic acid
CID 80655638
4-[2-[(4,5-dimethylthiophene-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid
CID 80655690

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid?
The IUPAC name of 4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid (CID 80655686) is 4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid.
What is the SMILES notation for 4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid?
The canonical SMILES for 4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid is O=C(O)CCCc1csc(NC(=O)c2ccc(Br)cn2)n1.
What is the InChIKey of 4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid?
The InChIKey is SKUCRVQEQAPJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O3S/c14-8-4-5-10(15-6-8)12(20)17-13-16-9(7-21-13)2-1-3-11(18)19/h4-7H,1-3H2,(H,18,19)(H,16,17,20).
What are the key properties of 4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid?
4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid has a molecular weight of 370.23 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5-bromopyridine-2-carbonyl)amino]-1,3-thiazol-4-yl]butanoic acid is sourced from PubChem (CID 80655686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).