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

C17H18N2O4S — CID 11958666

IUPAC3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESC=CCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O
InChIInChI=1S/C17H18N2O4S/c1-4-5-18-16(20)15-14(17(21)22)13(19-23-15)9-24-12-7-10(2)6-11(3)8-12/h4,6-8H,1,5,9H2,2-3H3,(H,18,20)(H,21,22)
InChIKeyMVWIPZLDZGAODL-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.20
Rot. Bonds7

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

3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 11958666) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID11958666
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESC=CCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O
InChIInChI=1S/C17H18N2O4S/c1-4-5-18-16(20)15-14(17(21)22)13(19-23-15)9-24-12-7-10(2)6-11(3)8-12/h4,6-8H,1,5,9H2,2-3H3,(H,18,20)(H,21,22)
InChIKeyMVWIPZLDZGAODL-UHFFFAOYSA-N
XLogP3.20
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 11958666) is 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid is C=CCNC(=O)c1onc(CSc2cc(C)cc(C)c2)c1C(=O)O.
What is the InChIKey of 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is MVWIPZLDZGAODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-4-5-18-16(20)15-14(17(21)22)13(19-23-15)9-24-12-7-10(2)6-11(3)8-12/h4,6-8H,1,5,9H2,2-3H3,(H,18,20)(H,21,22).
What are the key properties of 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).