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

C13H11ClN2O4 — CID 107047411

IUPAC3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
SMILESCc1noc(C)c1C(=O)Nc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C13H11ClN2O4/c1-6-10(7(2)20-16-6)12(17)15-11-8(13(18)19)4-3-5-9(11)14/h3-5H,1-2H3,(H,15,17)(H,18,19)
InChIKeyXFOVWLJGXABNRG-UHFFFAOYSA-N
MW294.69 g/mol
LogP2.90
Rot. Bonds3

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

3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid (PubChem CID 107047411) has the molecular formula C13H11ClN2O4 and a molecular weight of 294.69 g/mol. Its IUPAC name is 3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
PubChem CID107047411
Molecular FormulaC13H11ClN2O4
Molecular Weight294.69 g/mol
Exact Mass294.04
IUPAC Name3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
SMILESCc1noc(C)c1C(=O)Nc1c(Cl)cccc1C(=O)O
InChIInChI=1S/C13H11ClN2O4/c1-6-10(7(2)20-16-6)12(17)15-11-8(13(18)19)4-3-5-9(11)14/h3-5H,1-2H3,(H,15,17)(H,18,19)
InChIKeyXFOVWLJGXABNRG-UHFFFAOYSA-N
XLogP2.90
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-2-[(3-ethyl-5-methyl-1,2-oxazole-4-carbonyl)amino]benzoic acid
CID 107046625
3-chloro-2-[(2-methylbenzoyl)amino]benzoic acid
CID 23208226
3-chloro-2-[[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]amino]benzoic acid
CID 107047018
(2R)-2-(2-chlorophenyl)-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]acetic acid
CID 107314790
2-(3,5-dimethyl-1,2-oxazole-4-carbonyl)benzoic acid
CID 46398466
3-chloro-2-[(5-methyl-1H-pyrazole-4-carbonyl)amino]benzoic acid
CID 107046486
3-(2,6-dichlorophenyl)-5-methyl-N-(2,3,4,5,6-pentafluorophenyl)-1,2-oxazole-4-carboxamide
CID 5070431
3-chloro-2-[(3-methylthiophene-2-carbonyl)amino]benzoic acid
CID 107046881
3-chloro-2-[(2,5-dichlorobenzoyl)amino]benzoic acid
CID 107047080
2,6-dichloro-N-(2-chloro-6-methylphenyl)benzamide
CID 4548334
N-[1-(2-chlorophenyl)pyrazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 56782243
3,5-dimethyl-N-(4-piperidin-1-ylphenyl)-1,2-oxazole-4-carboxamide
CID 7999169

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid?
The IUPAC name of 3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid (CID 107047411) is 3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid.
What is the SMILES notation for 3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid?
The canonical SMILES for 3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid is Cc1noc(C)c1C(=O)Nc1c(Cl)cccc1C(=O)O.
What is the InChIKey of 3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid?
The InChIKey is XFOVWLJGXABNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O4/c1-6-10(7(2)20-16-6)12(17)15-11-8(13(18)19)4-3-5-9(11)14/h3-5H,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid?
3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid has a molecular weight of 294.69 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(3,5-dimethyl-1,2-oxazole-4-carbonyl)amino]benzoic acid is sourced from PubChem (CID 107047411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).