3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid

C14H13BrN2O4 — CID 63112767

IUPAC3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid
SMILESCc1noc(C)c1CC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H13BrN2O4/c1-7-10(8(2)21-17-7)6-12(18)16-13-9(14(19)20)4-3-5-11(13)15/h3-5H,6H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyWCWZOFKJOWRRFI-UHFFFAOYSA-N
MW353.17 g/mol
LogP2.93
Rot. Bonds4

About 3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid

3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid (PubChem CID 63112767) has the molecular formula C14H13BrN2O4 and a molecular weight of 353.17 g/mol. Its IUPAC name is 3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid
PubChem CID63112767
Molecular FormulaC14H13BrN2O4
Molecular Weight353.17 g/mol
Exact Mass352.01
IUPAC Name3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid
SMILESCc1noc(C)c1CC(=O)Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C14H13BrN2O4/c1-7-10(8(2)21-17-7)6-12(18)16-13-9(14(19)20)4-3-5-11(13)15/h3-5H,6H2,1-2H3,(H,16,18)(H,19,20)
InChIKeyWCWZOFKJOWRRFI-UHFFFAOYSA-N
XLogP2.93
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.17
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-[(2-phenylacetyl)amino]benzoic acid
CID 63112938
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(6-methyl-2-pyridinyl)acetamide
CID 18107240
3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-4-methylthiophene-2-carboxylic acid
CID 114914874
3-bromo-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoic acid
CID 61391170
3-bromo-2-[[2-(4-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112944
3-bromo-2-[[2-(3-hydroxyphenyl)acetyl]amino]benzoic acid
CID 63112768
2-(2,6-dichlorophenyl)-N-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 51098104
2-[2-(2,6-dibromoanilino)-2-oxoethyl]benzoic acid
CID 107596792
N-tert-butyl-3-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]-2-methylbenzamide
CID 131899695
3-bromo-2-[[2-(3-chlorophenyl)acetyl]amino]benzoic acid
CID 63112855
2-(3,5-dimethyl-1,2-oxazol-4-yl)-N-(3-phenoxyphenyl)acetamide
CID 78794827
N-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 18194355

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid (CID 63112767) is 3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid is Cc1noc(C)c1CC(=O)Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid?
The InChIKey is WCWZOFKJOWRRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O4/c1-7-10(8(2)21-17-7)6-12(18)16-13-9(14(19)20)4-3-5-11(13)15/h3-5H,6H2,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid?
3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid has a molecular weight of 353.17 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-[[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 63112767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).