2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

C17H12BrN3O5 — CID 170066341

IUPAC2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(-c2cc(-c3ccc(Br)cc3)no2)cc1O
InChIInChI=1S/C17H12BrN3O5/c18-11-3-1-9(2-4-11)12-6-14(26-21-12)10-5-13(22)16(19-7-10)17(25)20-8-15(23)24/h1-7,22H,8H2,(H,20,25)(H,23,24)
InChIKeyVAEAYFWCNWAJSN-UHFFFAOYSA-N
MW418.20 g/mol
LogP2.69
Rot. Bonds5

About 2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 170066341) has the molecular formula C17H12BrN3O5 and a molecular weight of 418.20 g/mol. Its IUPAC name is 2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
PubChem CID170066341
Molecular FormulaC17H12BrN3O5
Molecular Weight418.20 g/mol
Exact Mass417.00
IUPAC Name2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(-c2cc(-c3ccc(Br)cc3)no2)cc1O
InChIInChI=1S/C17H12BrN3O5/c18-11-3-1-9(2-4-11)12-6-14(26-21-12)10-5-13(22)16(19-7-10)17(25)20-8-15(23)24/h1-7,22H,8H2,(H,20,25)(H,23,24)
InChIKeyVAEAYFWCNWAJSN-UHFFFAOYSA-N
XLogP2.69
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.20
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[5-[1-[(4-Bromophenyl)methyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 141508741
2-[[5-[3-(3-Chlorophenyl)-1,2-oxazol-5-yl]-3-oxidanyl-pyridin-2-yl]carbonylamino]ethanoic acid
CID 170066128
3-Hydroxy-5-(3-m-trifluoromethylphenylisoxazol-5-yl)picolinoyl glycine
CID 170066227
3-Hydroxy-5-(3-m-fluorophenylisoxazol-5-yl)picolinoyl glycine
CID 170066297
3-Hydroxy-5-(3-o-trifluoromethylphenylisoxazol-5-yl)picolinoyl glycine
CID 170066342
3-Hydroxy-5-(3-p-trifluoromethylphenylisoxazol-5-yl)picolinoyl glycine
CID 170066391
3-Hydroxy-5-(3-o-fluorophenylisoxazol-5-yl)picolinoyl glycine
CID 170066394
3-Hydroxy-5-(3-p-fluorophenylisoxazol-5-yl)picolinoyl glycine
CID 170066399
3-Hydroxy-5-(3-m-difluorophenylisoxazol-5-yl)picolinoyl glycine
CID 170066405
2-[[5-[3-(3-Bromo-5-fluorophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 178294657
2-[[5-[3-[3-Bromo-5-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 178294976
2-[[5-[3-[3-Chloro-5-(trifluoromethyl)phenyl]-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
CID 178300355

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (CID 170066341) is 2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc(-c2cc(-c3ccc(Br)cc3)no2)cc1O.
What is the InChIKey of 2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is VAEAYFWCNWAJSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrN3O5/c18-11-3-1-9(2-4-11)12-6-14(26-21-12)10-5-13(22)16(19-7-10)17(25)20-8-15(23)24/h1-7,22H,8H2,(H,20,25)(H,23,24).
What are the key properties of 2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 418.20 g/mol, XLogP of 2.69, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(4-bromophenyl)-1,2-oxazol-5-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 170066341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).