3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid

C7H7NO4S — CID 117215058

IUPAC3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid
SMILESCCSC(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C7H7NO4S/c1-2-13-7(11)4-3-5(6(9)10)12-8-4/h3H,2H2,1H3,(H,9,10)
InChIKeyYNJNOXOMGAUPBD-UHFFFAOYSA-N
MW201.20 g/mol
LogP1.27
Rot. Bonds3

About 3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid

3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid (PubChem CID 117215058) has the molecular formula C7H7NO4S and a molecular weight of 201.20 g/mol. Its IUPAC name is 3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid
PubChem CID117215058
Molecular FormulaC7H7NO4S
Molecular Weight201.20 g/mol
Exact Mass201.01
IUPAC Name3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid
SMILESCCSC(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C7H7NO4S/c1-2-13-7(11)4-3-5(6(9)10)12-8-4/h3H,2H2,1H3,(H,9,10)
InChIKeyYNJNOXOMGAUPBD-UHFFFAOYSA-N
XLogP1.27
TPSA80.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.20
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[methyl(propyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369205
3-[butyl(methyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369089
3-[(4-ethylphenyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369156
3-(2-acetamidoethylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369222
3-[cyclopentyl(ethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369216
3-(4-propylpiperazine-1-carbonyl)-1,2-oxazole-5-carboxylic acid
CID 107368967
3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369677
3-[bis(2-hydroxyethyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369276
5-ethylsulfanylcarbonyl-1,2-thiazole-3-carboxylic acid
CID 117218325
3-[(1-ethylcyclobutyl)carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369989
3-(4-methylhexan-2-ylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369739
3-[[3-(diethylamino)-3-oxopropyl]carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369935

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid (CID 117215058) is 3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid is CCSC(=O)c1cc(C(=O)O)on1.
What is the InChIKey of 3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid?
The InChIKey is YNJNOXOMGAUPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4S/c1-2-13-7(11)4-3-5(6(9)10)12-8-4/h3H,2H2,1H3,(H,9,10).
What are the key properties of 3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid?
3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid has a molecular weight of 201.20 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanylcarbonyl-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 117215058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).