5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid

C11H7F2NO3S — CID 61397366

IUPAC5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSc2ccc(F)c(F)c2)on1
InChIInChI=1S/C11H7F2NO3S/c12-8-2-1-7(4-9(8)13)18-5-6-3-10(11(15)16)14-17-6/h1-4H,5H2,(H,15,16)
InChIKeySJQDQNOEPFRERK-UHFFFAOYSA-N
MW271.24 g/mol
LogP2.94
Rot. Bonds4

About 5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid

5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (PubChem CID 61397366) has the molecular formula C11H7F2NO3S and a molecular weight of 271.24 g/mol. Its IUPAC name is 5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
PubChem CID61397366
Molecular FormulaC11H7F2NO3S
Molecular Weight271.24 g/mol
Exact Mass271.01
IUPAC Name5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
SMILESO=C(O)c1cc(CSc2ccc(F)c(F)c2)on1
InChIInChI=1S/C11H7F2NO3S/c12-8-2-1-7(4-9(8)13)18-5-6-3-10(11(15)16)14-17-6/h1-4H,5H2,(H,15,16)
InChIKeySJQDQNOEPFRERK-UHFFFAOYSA-N
XLogP2.94
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.24
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The IUPAC name of 5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid (CID 61397366) is 5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid.
What is the SMILES notation for 5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The canonical SMILES for 5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is O=C(O)c1cc(CSc2ccc(F)c(F)c2)on1.
What is the InChIKey of 5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
The InChIKey is SJQDQNOEPFRERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F2NO3S/c12-8-2-1-7(4-9(8)13)18-5-6-3-10(11(15)16)14-17-6/h1-4H,5H2,(H,15,16).
What are the key properties of 5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid?
5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid has a molecular weight of 271.24 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-difluorophenyl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid is sourced from PubChem (CID 61397366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).