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

C15H13FN2O4S — CID 11958601

IUPAC3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESC=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C15H13FN2O4S/c1-2-7-17-14(19)13-12(15(20)21)11(18-22-13)8-23-10-5-3-9(16)4-6-10/h2-6H,1,7-8H2,(H,17,19)(H,20,21)
InChIKeyGMLHELGUTASQCP-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.72
Rot. Bonds7

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

3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 11958601) has the molecular formula C15H13FN2O4S and a molecular weight of 336.34 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID11958601
Molecular FormulaC15H13FN2O4S
Molecular Weight336.34 g/mol
Exact Mass336.06
IUPAC Name3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESC=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C15H13FN2O4S/c1-2-7-17-14(19)13-12(15(20)21)11(18-22-13)8-23-10-5-3-9(16)4-6-10/h2-6H,1,7-8H2,(H,17,19)(H,20,21)
InChIKeyGMLHELGUTASQCP-UHFFFAOYSA-N
XLogP2.72
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958664
3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958566
3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958584
5-N-benzyl-3-[(4-chlorophenyl)sulfanylmethyl]-4-N-propyl-1,2-oxazole-4,5-dicarboxamide
CID 23723297
3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958521
3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide
CID 16682028
2-(4-fluorophenyl)-2-hydroxy-N-prop-2-enylacetamide
CID 82126666
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dipropyl-1,2-oxazole-4,5-dicarboxamide
CID 24789223
1-[(E)-2-(4-fluorophenyl)ethenyl]-3-prop-2-enylurea
CID 108908110
1-N'-(4-fluorophenyl)-1-N-prop-2-enylcyclopropane-1,1-dicarboxamide
CID 108970891
2,6-dimethoxy-N-prop-2-enylbenzamide
CID 3569670
2-bromo-6-fluoro-N-prop-2-enylbenzamide
CID 115678484

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 11958601) is 3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid is C=CCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is GMLHELGUTASQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2O4S/c1-2-7-17-14(19)13-12(15(20)21)11(18-22-13)8-23-10-5-3-9(16)4-6-10/h2-6H,1,7-8H2,(H,17,19)(H,20,21).
What are the key properties of 3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 2.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).