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

C15H15FN2O5S — CID 11958566

IUPAC3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCOCCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O
InChIInChI=1S/C15H15FN2O5S/c1-22-7-6-17-14(19)13-12(15(20)21)10(18-23-13)8-24-11-5-3-2-4-9(11)16/h2-5H,6-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyDOASQTKPGMCSCW-UHFFFAOYSA-N
MW354.36 g/mol
LogP2.18
Rot. Bonds8

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

3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 11958566) has the molecular formula C15H15FN2O5S and a molecular weight of 354.36 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID11958566
Molecular FormulaC15H15FN2O5S
Molecular Weight354.36 g/mol
Exact Mass354.07
IUPAC Name3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCOCCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O
InChIInChI=1S/C15H15FN2O5S/c1-22-7-6-17-14(19)13-12(15(20)21)10(18-23-13)8-24-11-5-3-2-4-9(11)16/h2-5H,6-8H2,1H3,(H,17,19)(H,20,21)
InChIKeyDOASQTKPGMCSCW-UHFFFAOYSA-N
XLogP2.18
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 11958566) is 3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid is COCCNC(=O)c1onc(CSc2ccccc2F)c1C(=O)O.
What is the InChIKey of 3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is DOASQTKPGMCSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN2O5S/c1-22-7-6-17-14(19)13-12(15(20)21)10(18-23-13)8-24-11-5-3-2-4-9(11)16/h2-5H,6-8H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 354.36 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).