3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid

C13H10F2N2O4 — CID 118177022

IUPAC3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid
SMILESCc1nc(C)c(C(=O)Nc2ccc(F)c(C(=O)O)c2F)o1
InChIInChI=1S/C13H10F2N2O4/c1-5-11(21-6(2)16-5)12(18)17-8-4-3-7(14)9(10(8)15)13(19)20/h3-4H,1-2H3,(H,17,18)(H,19,20)
InChIKeyJHLRVVSCCSNTIW-UHFFFAOYSA-N
MW296.23 g/mol
LogP2.52
Rot. Bonds3

About 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid

3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid (PubChem CID 118177022) has the molecular formula C13H10F2N2O4 and a molecular weight of 296.23 g/mol. Its IUPAC name is 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid.

Molecular Properties

Compound Name3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid
PubChem CID118177022
Molecular FormulaC13H10F2N2O4
Molecular Weight296.23 g/mol
Exact Mass296.06
IUPAC Name3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid
SMILESCc1nc(C)c(C(=O)Nc2ccc(F)c(C(=O)O)c2F)o1
InChIInChI=1S/C13H10F2N2O4/c1-5-11(21-6(2)16-5)12(18)17-8-4-3-7(14)9(10(8)15)13(19)20/h3-4H,1-2H3,(H,17,18)(H,19,20)
InChIKeyJHLRVVSCCSNTIW-UHFFFAOYSA-N
XLogP2.52
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-chloro-2-methylphenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 7113446
N-(2,3-dimethylphenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 5307726
N-(2-chlorophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 4140143
2,4-dimethyl-N-[2-(trifluoromethyl)phenyl]-1,3-oxazole-5-carboxamide
CID 110684897
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]naphthalene-2-carboxylic acid
CID 99644527
N-(2,6-dimethylphenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 7113442
N-(5-chloro-2-fluorophenyl)-4-methyl-2-phenyl-1,3-oxazole-5-carboxamide
CID 71871784
N-(2-bromo-5-iodophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 113249343
N-(4-bromo-2-cyanophenyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 82708535
4,6-dimethyl-N-(2,3,4-trifluorophenyl)pyrimidine-5-carboxamide
CID 110865190
2,4-dimethyl-N-(6-phenylpyridazin-3-yl)-1,3-oxazole-5-carboxamide
CID 71920781
2,6-difluoro-3-(propylamino)benzoic acid
CID 171338126

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid?
The IUPAC name of 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid (CID 118177022) is 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid.
What is the SMILES notation for 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid?
The canonical SMILES for 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid is Cc1nc(C)c(C(=O)Nc2ccc(F)c(C(=O)O)c2F)o1.
What is the InChIKey of 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid?
The InChIKey is JHLRVVSCCSNTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O4/c1-5-11(21-6(2)16-5)12(18)17-8-4-3-7(14)9(10(8)15)13(19)20/h3-4H,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid?
3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid has a molecular weight of 296.23 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dimethyl-1,3-oxazole-5-carbonyl)amino]-2,6-difluorobenzoic acid is sourced from PubChem (CID 118177022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).