2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

C20H13F2NO4S — CID 118642976

IUPAC2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1coc2c(-c3ccc(OCc4nc(C(=O)O)cs4)cc3)cc(F)c(F)c12
InChIInChI=1S/C20H13F2NO4S/c1-10-7-27-19-13(6-14(21)18(22)17(10)19)11-2-4-12(5-3-11)26-8-16-23-15(9-28-16)20(24)25/h2-7,9H,8H2,1H3,(H,24,25)
InChIKeyJWENKIQZVHQGPI-UHFFFAOYSA-N
MW401.39 g/mol
LogP5.42
Rot. Bonds5

About 2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid

2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 118642976) has the molecular formula C20H13F2NO4S and a molecular weight of 401.39 g/mol. Its IUPAC name is 2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID118642976
Molecular FormulaC20H13F2NO4S
Molecular Weight401.39 g/mol
Exact Mass401.05
IUPAC Name2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCc1coc2c(-c3ccc(OCc4nc(C(=O)O)cs4)cc3)cc(F)c(F)c12
InChIInChI=1S/C20H13F2NO4S/c1-10-7-27-19-13(6-14(21)18(22)17(10)19)11-2-4-12(5-3-11)26-8-16-23-15(9-28-16)20(24)25/h2-7,9H,8H2,1H3,(H,24,25)
InChIKeyJWENKIQZVHQGPI-UHFFFAOYSA-N
XLogP5.42
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.39
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (CID 118642976) is 2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is Cc1coc2c(-c3ccc(OCc4nc(C(=O)O)cs4)cc3)cc(F)c(F)c12.
What is the InChIKey of 2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is JWENKIQZVHQGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F2NO4S/c1-10-7-27-19-13(6-14(21)18(22)17(10)19)11-2-4-12(5-3-11)26-8-16-23-15(9-28-16)20(24)25/h2-7,9H,8H2,1H3,(H,24,25).
What are the key properties of 2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 401.39 g/mol, XLogP of 5.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4,5-difluoro-3-methyl-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 118642976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).