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

C18H13F2NO4S — CID 58271197

IUPAC2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C18H13F2NO4S/c1-24-16-7-14(20)13(19)6-12(16)10-2-4-11(5-3-10)25-8-17-21-15(9-26-17)18(22)23/h2-7,9H,8H2,1H3,(H,22,23)
InChIKeyMZUBNRQMWWCALG-UHFFFAOYSA-N
MW377.37 g/mol
LogP4.37
Rot. Bonds6

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

2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 58271197) has the molecular formula C18H13F2NO4S and a molecular weight of 377.37 g/mol. Its IUPAC name is 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID58271197
Molecular FormulaC18H13F2NO4S
Molecular Weight377.37 g/mol
Exact Mass377.05
IUPAC Name2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCOc1cc(F)c(F)cc1-c1ccc(OCc2nc(C(=O)O)cs2)cc1
InChIInChI=1S/C18H13F2NO4S/c1-24-16-7-14(20)13(19)6-12(16)10-2-4-11(5-3-10)25-8-17-21-15(9-26-17)18(22)23/h2-7,9H,8H2,1H3,(H,22,23)
InChIKeyMZUBNRQMWWCALG-UHFFFAOYSA-N
XLogP4.37
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.37
LogP ≤ 54.37
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-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid (CID 58271197) is 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is COc1cc(F)c(F)cc1-c1ccc(OCc2nc(C(=O)O)cs2)cc1.
What is the InChIKey of 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is MZUBNRQMWWCALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F2NO4S/c1-24-16-7-14(20)13(19)6-12(16)10-2-4-11(5-3-10)25-8-17-21-15(9-26-17)18(22)23/h2-7,9H,8H2,1H3,(H,22,23).
What are the key properties of 2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 377.37 g/mol, XLogP of 4.37, 6 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-2-methoxyphenyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 58271197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).