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

C16H18N2O6S — CID 11958464

IUPAC5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESCOCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)O
InChIInChI=1S/C16H18N2O6S/c1-22-7-6-17-15(19)14-13(16(20)21)12(18-24-14)9-25-11-5-3-4-10(8-11)23-2/h3-5,8H,6-7,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyVSWUGSXLOJRKHI-UHFFFAOYSA-N
MW366.40 g/mol
LogP2.05
Rot. Bonds9

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

5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid (PubChem CID 11958464) has the molecular formula C16H18N2O6S and a molecular weight of 366.40 g/mol. Its IUPAC name is 5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
PubChem CID11958464
Molecular FormulaC16H18N2O6S
Molecular Weight366.40 g/mol
Exact Mass366.09
IUPAC Name5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
SMILESCOCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)O
InChIInChI=1S/C16H18N2O6S/c1-22-7-6-17-15(19)14-13(16(20)21)12(18-24-14)9-25-11-5-3-4-10(8-11)23-2/h3-5,8H,6-7,9H2,1-2H3,(H,17,19)(H,20,21)
InChIKeyVSWUGSXLOJRKHI-UHFFFAOYSA-N
XLogP2.05
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958584
3-[(2-fluorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958566
methyl 2-[(3-methoxyphenyl)sulfanylmethyl]-4-methylquinoline-3-carboxylate
CID 38514570
2-[(3-methoxyphenyl)sulfanylmethyl]benzoic acid
CID 13154004
4-N,5-N-dipropyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
CID 16682198
2,6-dimethoxy-N-(2-methoxyethyl)benzamide
CID 4128287
2-(3-methoxyphenyl)sulfanylethanol
CID 2759720
methyl 2-amino-6-[(3-methoxyphenyl)sulfanylmethyl]benzoate
CID 104825676
4-N,5-N-dibutyl-3-(pyridin-2-ylsulfanylmethyl)-1,2-oxazole-4,5-dicarboxamide
CID 24747888
3-(3-methoxyphenyl)-4-methyl-1,2-oxazole-5-carboxylic acid
CID 82362326
N-[2-(3-methoxyphenoxy)ethyl]-2-phenylsulfanylpyridine-3-carboxamide
CID 46399858
2-[(3-methoxyphenyl)sulfanylmethyl]benzohydrazide
CID 63580788

Frequently Asked Questions

What is the IUPAC name of 5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid (CID 11958464) is 5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid is COCCNC(=O)c1onc(CSc2cccc(OC)c2)c1C(=O)O.
What is the InChIKey of 5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
The InChIKey is VSWUGSXLOJRKHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O6S/c1-22-7-6-17-15(19)14-13(16(20)21)12(18-24-14)9-25-11-5-3-4-10(8-11)23-2/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-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid?
5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid has a molecular weight of 366.40 g/mol, XLogP of 2.05, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methoxyethylcarbamoyl)-3-[(3-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).