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

C17H17FN2O5S — CID 11958521

IUPAC3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESO=C(NCC1CCCO1)c1onc(CSc2ccccc2F)c1C(=O)O
InChIInChI=1S/C17H17FN2O5S/c18-11-5-1-2-6-13(11)26-9-12-14(17(22)23)15(25-20-12)16(21)19-8-10-4-3-7-24-10/h1-2,5-6,10H,3-4,7-9H2,(H,19,21)(H,22,23)
InChIKeyOXSQJMMJDJKGLR-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.71
Rot. Bonds7

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

3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 11958521) has the molecular formula C17H17FN2O5S and a molecular weight of 380.40 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID11958521
Molecular FormulaC17H17FN2O5S
Molecular Weight380.40 g/mol
Exact Mass380.08
IUPAC Name3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESO=C(NCC1CCCO1)c1onc(CSc2ccccc2F)c1C(=O)O
InChIInChI=1S/C17H17FN2O5S/c18-11-5-1-2-6-13(11)26-9-12-14(17(22)23)15(25-20-12)16(21)19-8-10-4-3-7-24-10/h1-2,5-6,10H,3-4,7-9H2,(H,19,21)(H,22,23)
InChIKeyOXSQJMMJDJKGLR-UHFFFAOYSA-N
XLogP2.71
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(oxolan-2-ylmethylcarbamoyl)-3-[(4-propan-2-ylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958599
3-[(4-methoxyphenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958520
3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958566
2-methylsulfanyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 2228852
4-fluoro-N-[[(2R)-oxolan-2-yl]methyl]naphthalene-1-carboxamide
CID 689145
N-(oxolan-2-ylmethyl)-N'-(2-phenylpropyl)oxamide
CID 17201904
1-(2-methylsulfanylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]urea
CID 92967958
2,6-difluoro-N-[(2R)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 34747399
2,6-difluoro-N-[(2S)-3-methyl-1-oxo-1-[[(2S)-oxolan-2-yl]methylamino]butan-2-yl]benzamide
CID 34747404
2-(2-fluorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-N-(oxolan-2-ylmethyl)-1,2,4-triazine-6-carboxamide
CID 46003806
6-fluoro-N-(oxolan-2-ylmethyl)pyridine-3-carboxamide
CID 63972348
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 11958521) is 3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid is O=C(NCC1CCCO1)c1onc(CSc2ccccc2F)c1C(=O)O.
What is the InChIKey of 3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is OXSQJMMJDJKGLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN2O5S/c18-11-5-1-2-6-13(11)26-9-12-14(17(22)23)15(25-20-12)16(21)19-8-10-4-3-7-24-10/h1-2,5-6,10H,3-4,7-9H2,(H,19,21)(H,22,23).
What are the key properties of 3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 380.40 g/mol, XLogP of 2.71, 7 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-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).