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

C17H20N2O5S — CID 11958549

IUPAC5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESCCCCNC(=O)c1onc(CSc2ccc(OC)cc2)c1C(=O)O
InChIInChI=1S/C17H20N2O5S/c1-3-4-9-18-16(20)15-14(17(21)22)13(19-24-15)10-25-12-7-5-11(23-2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyJTLJKHOFNIRGBT-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.20
Rot. Bonds9

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

5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 11958549) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID11958549
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESCCCCNC(=O)c1onc(CSc2ccc(OC)cc2)c1C(=O)O
InChIInChI=1S/C17H20N2O5S/c1-3-4-9-18-16(20)15-14(17(21)22)13(19-24-15)10-25-12-7-5-11(23-2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyJTLJKHOFNIRGBT-UHFFFAOYSA-N
XLogP3.20
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.20
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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Related Compounds

3-[(3,5-Dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958666
3-[(3,4-Dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958448
3-[(4-Fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958472
3-[(3-Chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958487
5-(2-Methoxyethylcarbamoyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4-carboxylic acid
CID 11958498
3-[(2,5-Dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958509
5-(Butylcarbamoyl)-3-[(p-cumenylthio)methyl]isoxazole-4-carboxylic acid
CID 11958514
3-(Phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958518
3-[(2-Fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958519
5-(2-Methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958522
5-(Butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958548
3-[(3,5-Dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958584

Frequently Asked Questions

What is the IUPAC name of 5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid (CID 11958549) is 5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid is CCCCNC(=O)c1onc(CSc2ccc(OC)cc2)c1C(=O)O.
What is the InChIKey of 5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is JTLJKHOFNIRGBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-3-4-9-18-16(20)15-14(17(21)22)13(19-24-15)10-25-12-7-5-11(23-2)6-8-12/h5-8H,3-4,9-10H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 3.20, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).