3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione

C12H12N2O5S — CID 117260927

IUPAC3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cccc(O)c2c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12N2O5S/c15-9-3-1-2-8-10(9)11(16)14(12(17)13-8)7-4-5-20(18,19)6-7/h1-3,7,15H,4-6H2,(H,13,17)
InChIKeyPNUNKRNSNQVHSE-UHFFFAOYSA-N
MW296.30 g/mol
LogP-0.25
Rot. Bonds1

About 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione

3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione (PubChem CID 117260927) has the molecular formula C12H12N2O5S and a molecular weight of 296.30 g/mol. Its IUPAC name is 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione
PubChem CID117260927
Molecular FormulaC12H12N2O5S
Molecular Weight296.30 g/mol
Exact Mass296.05
IUPAC Name3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cccc(O)c2c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H12N2O5S/c15-9-3-1-2-8-10(9)11(16)14(12(17)13-8)7-4-5-20(18,19)6-7/h1-3,7,15H,4-6H2,(H,13,17)
InChIKeyPNUNKRNSNQVHSE-UHFFFAOYSA-N
XLogP-0.25
TPSA109.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione?
The IUPAC name of 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione (CID 117260927) is 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione.
What is the SMILES notation for 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione?
The canonical SMILES for 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione is O=c1[nH]c2cccc(O)c2c(=O)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione?
The InChIKey is PNUNKRNSNQVHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O5S/c15-9-3-1-2-8-10(9)11(16)14(12(17)13-8)7-4-5-20(18,19)6-7/h1-3,7,15H,4-6H2,(H,13,17).
What are the key properties of 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione?
3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione has a molecular weight of 296.30 g/mol, XLogP of -0.25, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,1-dioxothiolan-3-yl)-5-hydroxy-1H-quinazoline-2,4-dione is sourced from PubChem (CID 117260927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).