4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

C21H10ClF4NO4S — CID 58191205

IUPAC4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(Cl)c(C(F)(F)F)c2F)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C21H10ClF4NO4S/c22-11-6-5-10(17(23)16(11)21(24,25)26)18-15(20(29)30)9(8-32-18)7-13(28)19-27-12-3-1-2-4-14(12)31-19/h1-6,8H,7H2,(H,29,30)
InChIKeyZXEHNEPFQZGYQX-UHFFFAOYSA-N
MW483.83 g/mol
LogP6.49
Rot. Bonds5

About 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid

4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (PubChem CID 58191205) has the molecular formula C21H10ClF4NO4S and a molecular weight of 483.83 g/mol. Its IUPAC name is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
PubChem CID58191205
Molecular FormulaC21H10ClF4NO4S
Molecular Weight483.83 g/mol
Exact Mass483.00
IUPAC Name4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid
SMILESO=C(Cc1csc(-c2ccc(Cl)c(C(F)(F)F)c2F)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C21H10ClF4NO4S/c22-11-6-5-10(17(23)16(11)21(24,25)26)18-15(20(29)30)9(8-32-18)7-13(28)19-27-12-3-1-2-4-14(12)31-19/h1-6,8H,7H2,(H,29,30)
InChIKeyZXEHNEPFQZGYQX-UHFFFAOYSA-N
XLogP6.49
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.83
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-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 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The IUPAC name of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid (CID 58191205) is 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is O=C(Cc1csc(-c2ccc(Cl)c(C(F)(F)F)c2F)c1C(=O)O)c1nc2ccccc2o1.
What is the InChIKey of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
The InChIKey is ZXEHNEPFQZGYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H10ClF4NO4S/c22-11-6-5-10(17(23)16(11)21(24,25)26)18-15(20(29)30)9(8-32-18)7-13(28)19-27-12-3-1-2-4-14(12)31-19/h1-6,8H,7H2,(H,29,30).
What are the key properties of 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid?
4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid has a molecular weight of 483.83 g/mol, XLogP of 6.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1,3-benzoxazol-2-yl)-2-oxoethyl]-2-[4-chloro-2-fluoro-3-(trifluoromethyl)phenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 58191205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).