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

C19H11F2NO4S — CID 118643013

IUPAC2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)n1
InChIInChI=1S/C19H11F2NO4S/c20-14-7-13(18-12(17(14)21)5-6-25-18)10-1-3-11(4-2-10)26-8-16-22-15(9-27-16)19(23)24/h1-7,9H,8H2,(H,23,24)
InChIKeyLXHGHHHFFBWXSU-UHFFFAOYSA-N
MW387.36 g/mol
LogP5.11
Rot. Bonds5

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

2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 118643013) has the molecular formula C19H11F2NO4S and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID118643013
Molecular FormulaC19H11F2NO4S
Molecular Weight387.36 g/mol
Exact Mass387.04
IUPAC Name2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)n1
InChIInChI=1S/C19H11F2NO4S/c20-14-7-13(18-12(17(14)21)5-6-25-18)10-1-3-11(4-2-10)26-8-16-22-15(9-27-16)19(23)24/h1-7,9H,8H2,(H,23,24)
InChIKeyLXHGHHHFFBWXSU-UHFFFAOYSA-N
XLogP5.11
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.36
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-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 2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (CID 118643013) is 2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)n1.
What is the InChIKey of 2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is LXHGHHHFFBWXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11F2NO4S/c20-14-7-13(18-12(17(14)21)5-6-25-18)10-1-3-11(4-2-10)26-8-16-22-15(9-27-16)19(23)24/h1-7,9H,8H2,(H,23,24).
What are the key properties of 2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 387.36 g/mol, XLogP of 5.11, 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-1-benzofuran-7-yl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 118643013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).