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

C16H17FN2O4S — CID 11958548

IUPAC5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESCCCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C16H17FN2O4S/c1-2-3-8-18-15(20)14-13(16(21)22)12(19-23-14)9-24-11-6-4-10(17)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,18,20)(H,21,22)
InChIKeyDNBBFKKUQMIBIQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.33
Rot. Bonds8

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

5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 11958548) has the molecular formula C16H17FN2O4S and a molecular weight of 352.39 g/mol. Its IUPAC name is 5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID11958548
Molecular FormulaC16H17FN2O4S
Molecular Weight352.39 g/mol
Exact Mass352.09
IUPAC Name5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESCCCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O
InChIInChI=1S/C16H17FN2O4S/c1-2-3-8-18-15(20)14-13(16(21)22)12(19-23-14)9-24-11-6-4-10(17)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,18,20)(H,21,22)
InChIKeyDNBBFKKUQMIBIQ-UHFFFAOYSA-N
XLogP3.33
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid (CID 11958548) is 5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid is CCCCNC(=O)c1onc(CSc2ccc(F)cc2)c1C(=O)O.
What is the InChIKey of 5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is DNBBFKKUQMIBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O4S/c1-2-3-8-18-15(20)14-13(16(21)22)12(19-23-14)9-24-11-6-4-10(17)5-7-11/h4-7H,2-3,8-9H2,1H3,(H,18,20)(H,21,22).
What are the key properties of 5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 352.39 g/mol, XLogP of 3.33, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).