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

C17H20N2O5S — CID 11958584

IUPAC3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCOCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O
InChIInChI=1S/C17H20N2O5S/c1-10-6-11(2)8-12(7-10)25-9-13-14(17(21)22)15(24-19-13)16(20)18-4-5-23-3/h6-8H,4-5,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyCRWKABCZFSLFMY-UHFFFAOYSA-N
MW364.42 g/mol
LogP2.66
Rot. Bonds8

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

3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 11958584) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID11958584
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Name3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESCOCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O
InChIInChI=1S/C17H20N2O5S/c1-10-6-11(2)8-12(7-10)25-9-13-14(17(21)22)15(24-19-13)16(20)18-4-5-23-3/h6-8H,4-5,9H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyCRWKABCZFSLFMY-UHFFFAOYSA-N
XLogP2.66
TPSA101.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.66
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

5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958464
3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958566
3-[(4-fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958601
4-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxyethyl)-5-methyl-1,2-oxazole-3-carboxamide
CID 19444413
4-N,5-N-dipropyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
CID 16682198
4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
CID 24747888
2-methoxy-N-(2-methoxyethyl)-4,6-dimethylbenzamide
CID 110764934
N-(2-methoxyethyl)-2,4-dimethyl-1,3-oxazole-5-carboxamide
CID 110684796
2-[2-(2-methoxyethoxy)ethylcarbamoyl]-3,6-dimethylbenzoic acid
CID 103429010
N'-(3,5-dimethylphenyl)-N-(2-methoxyethyl)propanediamide
CID 108943141
3-(1H-benzimidazol-2-ylsulfanylmethyl)-4-N,5-N-dipropyl-1,2-oxazole-4,5-dicarboxamide
CID 24789223
3-[(2-fluorophenyl)sulfanylmethyl]-5-(oxolan-2-ylmethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958521

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 11958584) is 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid is COCCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O.
What is the InChIKey of 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is CRWKABCZFSLFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-10-6-11(2)8-12(7-10)25-9-13-14(17(21)22)15(24-19-13)16(20)18-4-5-23-3/h6-8H,4-5,9H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 364.42 g/mol, XLogP of 2.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).