methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate

C12H8N2O4S — CID 70421228

IUPACmethyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate
SMILESCOC(=O)Oc1ccc2c(=O)n3ccsc3nc2c1
InChIInChI=1S/C12H8N2O4S/c1-17-12(16)18-7-2-3-8-9(6-7)13-11-14(10(8)15)4-5-19-11/h2-6H,1H3
InChIKeyAVDRGHQDUVWEFM-UHFFFAOYSA-N
MW276.27 g/mol
LogP2.05
Rot. Bonds1

About methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate

methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate (PubChem CID 70421228) has the molecular formula C12H8N2O4S and a molecular weight of 276.27 g/mol. Its IUPAC name is methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate.

Molecular Properties

Compound Namemethyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate
PubChem CID70421228
Molecular FormulaC12H8N2O4S
Molecular Weight276.27 g/mol
Exact Mass276.02
IUPAC Namemethyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate
SMILESCOC(=O)Oc1ccc2c(=O)n3ccsc3nc2c1
InChIInChI=1S/C12H8N2O4S/c1-17-12(16)18-7-2-3-8-9(6-7)13-11-14(10(8)15)4-5-19-11/h2-6H,1H3
InChIKeyAVDRGHQDUVWEFM-UHFFFAOYSA-N
XLogP2.05
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.27
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate?
The IUPAC name of methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate (CID 70421228) is methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate.
What is the SMILES notation for methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate?
The canonical SMILES for methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate is COC(=O)Oc1ccc2c(=O)n3ccsc3nc2c1.
What is the InChIKey of methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate?
The InChIKey is AVDRGHQDUVWEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N2O4S/c1-17-12(16)18-7-2-3-8-9(6-7)13-11-14(10(8)15)4-5-19-11/h2-6H,1H3.
What are the key properties of methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate?
methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate has a molecular weight of 276.27 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5-oxo-[1,3]thiazolo[2,3-b]quinazolin-8-yl) carbonate is sourced from PubChem (CID 70421228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).