3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid

C8H10N2O5S — CID 82479244

IUPAC3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H10N2O5S/c11-7(12)6-3-9-8(13)10(6)5-1-2-16(14,15)4-5/h3,5H,1-2,4H2,(H,9,13)(H,11,12)
InChIKeyFJZHOPOVIPNMQK-UHFFFAOYSA-N
MW246.24 g/mol
LogP-0.77
Rot. Bonds2

About 3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid

3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid (PubChem CID 82479244) has the molecular formula C8H10N2O5S and a molecular weight of 246.24 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid
PubChem CID82479244
Molecular FormulaC8H10N2O5S
Molecular Weight246.24 g/mol
Exact Mass246.03
IUPAC Name3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid
SMILESO=C(O)c1c[nH]c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C8H10N2O5S/c11-7(12)6-3-9-8(13)10(6)5-1-2-16(14,15)4-5/h3,5H,1-2,4H2,(H,9,13)(H,11,12)
InChIKeyFJZHOPOVIPNMQK-UHFFFAOYSA-N
XLogP-0.77
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.24
LogP ≤ 5-0.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1,1-Dioxothiolan-3-yl)-(2-oxo-1,3-dihydroimidazole-4-carbonyl)amino]acetic acid
CID 60845210
5-amino-3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid
CID 82484905

Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid (CID 82479244) is 3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid is O=C(O)c1c[nH]c(=O)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid?
The InChIKey is FJZHOPOVIPNMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O5S/c11-7(12)6-3-9-8(13)10(6)5-1-2-16(14,15)4-5/h3,5H,1-2,4H2,(H,9,13)(H,11,12).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid?
3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid has a molecular weight of 246.24 g/mol, XLogP of -0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-2-oxo-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 82479244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).