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

C17H18N2O4S — CID 11958664

IUPAC3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESC=CCNC(=O)c1onc(CSc2ccccc2CC)c1C(=O)O
InChIInChI=1S/C17H18N2O4S/c1-3-9-18-16(20)15-14(17(21)22)12(19-23-15)10-24-13-8-6-5-7-11(13)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,18,20)(H,21,22)
InChIKeyWUCGNNBHOJATDT-UHFFFAOYSA-N
MW346.41 g/mol
LogP3.14
Rot. Bonds8

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

3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 11958664) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID11958664
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESC=CCNC(=O)c1onc(CSc2ccccc2CC)c1C(=O)O
InChIInChI=1S/C17H18N2O4S/c1-3-9-18-16(20)15-14(17(21)22)12(19-23-15)10-24-13-8-6-5-7-11(13)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,18,20)(H,21,22)
InChIKeyWUCGNNBHOJATDT-UHFFFAOYSA-N
XLogP3.14
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 53.14
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-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 11958664) is 3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid is C=CCNC(=O)c1onc(CSc2ccccc2CC)c1C(=O)O.
What is the InChIKey of 3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is WUCGNNBHOJATDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-3-9-18-16(20)15-14(17(21)22)12(19-23-15)10-24-13-8-6-5-7-11(13)4-2/h3,5-8H,1,4,9-10H2,2H3,(H,18,20)(H,21,22).
What are the key properties of 3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 346.41 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).