6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid

C15H9BrClFN2O3 — CID 11567514

IUPAC6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid
SMILESCc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc12
InChIInChI=1S/C15H9BrClFN2O3/c1-6-8-5-9(15(21)22)13(12(18)14(8)23-20-6)19-11-3-2-7(16)4-10(11)17/h2-5,19H,1H3,(H,21,22)
InChIKeyCXNKXAGWACKPKC-UHFFFAOYSA-N
MW399.60 g/mol
LogP5.13
Rot. Bonds3

About 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid

6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid (PubChem CID 11567514) has the molecular formula C15H9BrClFN2O3 and a molecular weight of 399.60 g/mol. Its IUPAC name is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid.

Molecular Properties

Compound Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid
PubChem CID11567514
Molecular FormulaC15H9BrClFN2O3
Molecular Weight399.60 g/mol
Exact Mass397.95
IUPAC Name6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid
SMILESCc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc12
InChIInChI=1S/C15H9BrClFN2O3/c1-6-8-5-9(15(21)22)13(12(18)14(8)23-20-6)19-11-3-2-7(16)4-10(11)17/h2-5,19H,1H3,(H,21,22)
InChIKeyCXNKXAGWACKPKC-UHFFFAOYSA-N
XLogP5.13
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid?
The IUPAC name of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid (CID 11567514) is 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid.
What is the SMILES notation for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid?
The canonical SMILES for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid is Cc1noc2c(F)c(Nc3ccc(Br)cc3Cl)c(C(=O)O)cc12.
What is the InChIKey of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid?
The InChIKey is CXNKXAGWACKPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrClFN2O3/c1-6-8-5-9(15(21)22)13(12(18)14(8)23-20-6)19-11-3-2-7(16)4-10(11)17/h2-5,19H,1H3,(H,21,22).
What are the key properties of 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid?
6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid has a molecular weight of 399.60 g/mol, XLogP of 5.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromo-2-chloroanilino)-7-fluoro-3-methyl-1,2-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 11567514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).