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

C15H15ClN2O5S — CID 11958487

IUPAC3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCOCCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O
InChIInChI=1S/C15H15ClN2O5S/c1-22-6-5-17-14(19)13-12(15(20)21)11(18-23-13)8-24-10-4-2-3-9(16)7-10/h2-4,7H,5-6,8H2,1H3,(H,17,19)(H,20,21)
InChIKeyQRSMHONHSPLXSS-UHFFFAOYSA-N
MW370.81 g/mol
LogP2.69
Rot. Bonds8

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

3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 11958487) has the molecular formula C15H15ClN2O5S and a molecular weight of 370.81 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID11958487
Molecular FormulaC15H15ClN2O5S
Molecular Weight370.81 g/mol
Exact Mass370.04
IUPAC Name3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCOCCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O
InChIInChI=1S/C15H15ClN2O5S/c1-22-6-5-17-14(19)13-12(15(20)21)11(18-23-13)8-24-10-4-2-3-9(16)7-10/h2-4,7H,5-6,8H2,1H3,(H,17,19)(H,20,21)
InChIKeyQRSMHONHSPLXSS-UHFFFAOYSA-N
XLogP2.69
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.81
LogP ≤ 52.69
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 3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 11958487) is 3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid is COCCNC(=O)c1onc(CSc2cccc(Cl)c2)c1C(=O)O.
What is the InChIKey of 3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is QRSMHONHSPLXSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O5S/c1-22-6-5-17-14(19)13-12(15(20)21)11(18-23-13)8-24-10-4-2-3-9(16)7-10/h2-4,7H,5-6,8H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 370.81 g/mol, XLogP of 2.69, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).