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

C16H18N2O5S — CID 11958522

IUPAC5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESCOCCNC(=O)c1onc(CSc2cccc(C)c2)c1C(=O)O
InChIInChI=1S/C16H18N2O5S/c1-10-4-3-5-11(8-10)24-9-12-13(16(20)21)14(23-18-12)15(19)17-6-7-22-2/h3-5,8H,6-7,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyAPSKOBWNKWWNKL-UHFFFAOYSA-N
MW350.40 g/mol
LogP2.35
Rot. Bonds8

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

5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 11958522) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is 5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID11958522
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESCOCCNC(=O)c1onc(CSc2cccc(C)c2)c1C(=O)O
InChIInChI=1S/C16H18N2O5S/c1-10-4-3-5-11(8-10)24-9-12-13(16(20)21)14(23-18-12)15(19)17-6-7-22-2/h3-5,8H,6-7,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyAPSKOBWNKWWNKL-UHFFFAOYSA-N
XLogP2.35
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.35
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 5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid (CID 11958522) is 5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid is COCCNC(=O)c1onc(CSc2cccc(C)c2)c1C(=O)O.
What is the InChIKey of 5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is APSKOBWNKWWNKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-10-4-3-5-11(8-10)24-9-12-13(16(20)21)14(23-18-12)15(19)17-6-7-22-2/h3-5,8H,6-7,9H2,1-2H3,(H,17,19)(H,20,21).
What are the key properties of 5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 350.40 g/mol, XLogP of 2.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).