3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid

C15H14N2O4S — CID 11958518

IUPAC3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESC=CCNC(=O)c1onc(CSc2ccccc2)c1C(=O)O
InChIInChI=1S/C15H14N2O4S/c1-2-8-16-14(18)13-12(15(19)20)11(17-21-13)9-22-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,16,18)(H,19,20)
InChIKeyZDKZHXQLGMSFCH-UHFFFAOYSA-N
MW318.35 g/mol
LogP2.58
Rot. Bonds7

About 3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid

3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 11958518) has the molecular formula C15H14N2O4S and a molecular weight of 318.35 g/mol. Its IUPAC name is 3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
PubChem CID11958518
Molecular FormulaC15H14N2O4S
Molecular Weight318.35 g/mol
Exact Mass318.07
IUPAC Name3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
SMILESC=CCNC(=O)c1onc(CSc2ccccc2)c1C(=O)O
InChIInChI=1S/C15H14N2O4S/c1-2-8-16-14(18)13-12(15(19)20)11(17-21-13)9-22-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,16,18)(H,19,20)
InChIKeyZDKZHXQLGMSFCH-UHFFFAOYSA-N
XLogP2.58
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3,5-Dimethylphenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958666
3-[(3,4-Dimethylphenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958448
3-[(4-fluorophenyl)sulfanylmethyl]-4-N-(2-methoxyethyl)-5-N-prop-2-enyl-1,2-oxazole-4,5-dicarboxamide
CID 11958465
3-[(4-Fluorophenyl)sulfanylmethyl]-5-(propan-2-ylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958472
3-[(3-Chlorophenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958487
5-(2-Methoxyethylcarbamoyl)-3-(phenylsulfanylmethyl)-1,2-oxazole-4-carboxylic acid
CID 11958498
3-[(2,5-Dimethylphenyl)sulfanylmethyl]-5-(2-methoxyethylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958509
5-(Butylcarbamoyl)-3-[(p-cumenylthio)methyl]isoxazole-4-carboxylic acid
CID 11958514
3-[(2-Fluorophenyl)sulfanylmethyl]-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid
CID 11958519
5-(2-Methoxyethylcarbamoyl)-3-[(3-methylphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958522
5-(Butylcarbamoyl)-3-[(4-fluorophenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958548
5-(Butylcarbamoyl)-3-[(4-methoxyphenyl)sulfanylmethyl]-1,2-oxazole-4-carboxylic acid
CID 11958549

Frequently Asked Questions

What is the IUPAC name of 3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid (CID 11958518) is 3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid is C=CCNC(=O)c1onc(CSc2ccccc2)c1C(=O)O.
What is the InChIKey of 3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is ZDKZHXQLGMSFCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S/c1-2-8-16-14(18)13-12(15(19)20)11(17-21-13)9-22-10-6-4-3-5-7-10/h2-7H,1,8-9H2,(H,16,18)(H,19,20).
What are the key properties of 3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid?
3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 318.35 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(phenylsulfanylmethyl)-5-(prop-2-enylcarbamoyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 11958518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).