3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid

C18H10ClF2N3O3S — CID 69111687

IUPAC3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(-c2c(F)cccc2F)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C18H10ClF2N3O3S/c19-15-5-4-14(28-15)13-6-9(23-27-13)8-24-12(18(25)26)7-22-17(24)16-10(20)2-1-3-11(16)21/h1-7H,8H2,(H,25,26)
InChIKeyOTYIKAMGDYYLLT-UHFFFAOYSA-N
MW421.81 g/mol
LogP4.94
Rot. Bonds5

About 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid

3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid (PubChem CID 69111687) has the molecular formula C18H10ClF2N3O3S and a molecular weight of 421.81 g/mol. Its IUPAC name is 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid
PubChem CID69111687
Molecular FormulaC18H10ClF2N3O3S
Molecular Weight421.81 g/mol
Exact Mass421.01
IUPAC Name3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid
SMILESO=C(O)c1cnc(-c2c(F)cccc2F)n1Cc1cc(-c2ccc(Cl)s2)on1
InChIInChI=1S/C18H10ClF2N3O3S/c19-15-5-4-14(28-15)13-6-9(23-27-13)8-24-12(18(25)26)7-22-17(24)16-10(20)2-1-3-11(16)21/h1-7H,8H2,(H,25,26)
InChIKeyOTYIKAMGDYYLLT-UHFFFAOYSA-N
XLogP4.94
TPSA81.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.81
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid?
The IUPAC name of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid (CID 69111687) is 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid is O=C(O)c1cnc(-c2c(F)cccc2F)n1Cc1cc(-c2ccc(Cl)s2)on1.
What is the InChIKey of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid?
The InChIKey is OTYIKAMGDYYLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10ClF2N3O3S/c19-15-5-4-14(28-15)13-6-9(23-27-13)8-24-12(18(25)26)7-22-17(24)16-10(20)2-1-3-11(16)21/h1-7H,8H2,(H,25,26).
What are the key properties of 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid?
3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid has a molecular weight of 421.81 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-(2,6-difluorophenyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 69111687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).