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

C12H11ClN2O4S — CID 117260913

IUPAC5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cccc(Cl)c2c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H11ClN2O4S/c13-8-2-1-3-9-10(8)11(16)15(12(17)14-9)7-4-5-20(18,19)6-7/h1-3,7H,4-6H2,(H,14,17)
InChIKeyYZTTYNFIRBDZLP-UHFFFAOYSA-N
MW314.75 g/mol
LogP0.70
Rot. Bonds1

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

5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione (PubChem CID 117260913) has the molecular formula C12H11ClN2O4S and a molecular weight of 314.75 g/mol. Its IUPAC name is 5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione
PubChem CID117260913
Molecular FormulaC12H11ClN2O4S
Molecular Weight314.75 g/mol
Exact Mass314.01
IUPAC Name5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione
SMILESO=c1[nH]c2cccc(Cl)c2c(=O)n1C1CCS(=O)(=O)C1
InChIInChI=1S/C12H11ClN2O4S/c13-8-2-1-3-9-10(8)11(16)15(12(17)14-9)7-4-5-20(18,19)6-7/h1-3,7H,4-6H2,(H,14,17)
InChIKeyYZTTYNFIRBDZLP-UHFFFAOYSA-N
XLogP0.70
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.75
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione?
The IUPAC name of 5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione (CID 117260913) is 5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione.
What is the SMILES notation for 5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione?
The canonical SMILES for 5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione is O=c1[nH]c2cccc(Cl)c2c(=O)n1C1CCS(=O)(=O)C1.
What is the InChIKey of 5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione?
The InChIKey is YZTTYNFIRBDZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O4S/c13-8-2-1-3-9-10(8)11(16)15(12(17)14-9)7-4-5-20(18,19)6-7/h1-3,7H,4-6H2,(H,14,17).
What are the key properties of 5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione?
5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione has a molecular weight of 314.75 g/mol, XLogP of 0.70, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(1,1-dioxothiolan-3-yl)-1H-quinazoline-2,4-dione is sourced from PubChem (CID 117260913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).