3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid

C9H12N2O4S — CID 107369677

IUPAC3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid
SMILESCSCCCNC(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C9H12N2O4S/c1-16-4-2-3-10-8(12)6-5-7(9(13)14)15-11-6/h5H,2-4H2,1H3,(H,10,12)(H,13,14)
InChIKeyVJQUNPGLTYTQIL-UHFFFAOYSA-N
MW244.27 g/mol
LogP0.86
Rot. Bonds6

About 3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid

3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid (PubChem CID 107369677) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is 3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid
PubChem CID107369677
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC Name3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid
SMILESCSCCCNC(=O)c1cc(C(=O)O)on1
InChIInChI=1S/C9H12N2O4S/c1-16-4-2-3-10-8(12)6-5-7(9(13)14)15-11-6/h5H,2-4H2,1H3,(H,10,12)(H,13,14)
InChIKeyVJQUNPGLTYTQIL-UHFFFAOYSA-N
XLogP0.86
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-acetamidoethylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369222
3-[4-(dimethylamino)butylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369510
3-(3,3-dimethylbutylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107370011
3-[[3-(dimethylamino)-3-oxopropyl]carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369491
3-[[3-(diethylamino)-3-oxopropyl]carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369935
3-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369494
3-(3-pyrazol-1-ylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369939
6-(3-methylsulfanylpropylcarbamoyl)pyridine-3-carboxylic acid
CID 63959923
3-(2,2,3-trimethylbutylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 114101640
3-[2-(2-fluorophenyl)ethylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369074
3-(2-methylsulfinylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid
CID 107369983
3-[2-(3-methylphenoxy)ethylcarbamoyl]-1,2-oxazole-5-carboxylic acid
CID 107369462

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid (CID 107369677) is 3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid is CSCCCNC(=O)c1cc(C(=O)O)on1.
What is the InChIKey of 3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
The InChIKey is VJQUNPGLTYTQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-16-4-2-3-10-8(12)6-5-7(9(13)14)15-11-6/h5H,2-4H2,1H3,(H,10,12)(H,13,14).
What are the key properties of 3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid?
3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of 0.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylsulfanylpropylcarbamoyl)-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 107369677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).