5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid

C6H6N2O4S — CID 90779127

IUPAC5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid
SMILESNC(=O)c1onc(CS)c1C(=O)O
InChIInChI=1S/C6H6N2O4S/c7-5(9)4-3(6(10)11)2(1-13)8-12-4/h13H,1H2,(H2,7,9)(H,10,11)
InChIKeyMCTVWRVJWHRSLU-UHFFFAOYSA-N
MW202.19 g/mol
LogP-0.10
Rot. Bonds3

About 5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid

5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid (PubChem CID 90779127) has the molecular formula C6H6N2O4S and a molecular weight of 202.19 g/mol. Its IUPAC name is 5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid
PubChem CID90779127
Molecular FormulaC6H6N2O4S
Molecular Weight202.19 g/mol
Exact Mass202.00
IUPAC Name5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid
SMILESNC(=O)c1onc(CS)c1C(=O)O
InChIInChI=1S/C6H6N2O4S/c7-5(9)4-3(6(10)11)2(1-13)8-12-4/h13H,1H2,(H2,7,9)(H,10,11)
InChIKeyMCTVWRVJWHRSLU-UHFFFAOYSA-N
XLogP-0.10
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.19
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

5-Tert-butylaminocarbonyl-3-methylisoxazole-4-carboxylic acid
CID 15692972
4-Carbamoyl-3-methyl-1,2-oxazole-5-carboxylic acid
CID 12793482
5-Carbamoyl-3-methyl-1,2-oxazole-4-carboxylic acid
CID 12793483
Ethyl 5-carbamoyl-3-methyl-1,2-oxazole-4-carboxylate
CID 13593355
5-Carbamoyl-3-propan-2-yl-1,2-oxazole-4-carboxylic acid
CID 15790267
5-(Dichlorocarbamoyl)-3-methyl-1,2-oxazole-4-carboxylic acid
CID 19765267

Frequently Asked Questions

What is the IUPAC name of 5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid?
The IUPAC name of 5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid (CID 90779127) is 5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid?
The canonical SMILES for 5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid is NC(=O)c1onc(CS)c1C(=O)O.
What is the InChIKey of 5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid?
The InChIKey is MCTVWRVJWHRSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O4S/c7-5(9)4-3(6(10)11)2(1-13)8-12-4/h13H,1H2,(H2,7,9)(H,10,11).
What are the key properties of 5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid?
5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid has a molecular weight of 202.19 g/mol, XLogP of -0.10, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-carbamoyl-3-(sulfanylmethyl)-1,2-oxazole-4-carboxylic acid is sourced from PubChem (CID 90779127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).