1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione

C13H8N2O9S2 — CID 159970746

IUPAC1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione
SMILESCC1=CC(=O)N(C(=O)C(=O)N2C(=O)c3ccccc3S2(=O)=O)S(=O)(=O)O1
InChIInChI=1S/C13H8N2O9S2/c1-7-6-10(16)14(26(22,23)24-7)12(18)13(19)15-11(17)8-4-2-3-5-9(8)25(15,20)21/h2-6H,1H3
InChIKeyXMPKJIICLXBUJD-UHFFFAOYSA-N
MW400.35 g/mol
LogP-1.11
Rot. Bonds

About 1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione

1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione (PubChem CID 159970746) has the molecular formula C13H8N2O9S2 and a molecular weight of 400.35 g/mol. Its IUPAC name is 1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione
PubChem CID159970746
Molecular FormulaC13H8N2O9S2
Molecular Weight400.35 g/mol
Exact Mass399.97
IUPAC Name1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione
SMILESCC1=CC(=O)N(C(=O)C(=O)N2C(=O)c3ccccc3S2(=O)=O)S(=O)(=O)O1
InChIInChI=1S/C13H8N2O9S2/c1-7-6-10(16)14(26(22,23)24-7)12(18)13(19)15-11(17)8-4-2-3-5-9(8)25(15,20)21/h2-6H,1H3
InChIKeyXMPKJIICLXBUJD-UHFFFAOYSA-N
XLogP-1.11
TPSA152.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.35
LogP ≤ 5-1.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione?
The IUPAC name of 1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione (CID 159970746) is 1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione.
What is the SMILES notation for 1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione?
The canonical SMILES for 1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione is CC1=CC(=O)N(C(=O)C(=O)N2C(=O)c3ccccc3S2(=O)=O)S(=O)(=O)O1.
What is the InChIKey of 1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione?
The InChIKey is XMPKJIICLXBUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O9S2/c1-7-6-10(16)14(26(22,23)24-7)12(18)13(19)15-11(17)8-4-2-3-5-9(8)25(15,20)21/h2-6H,1H3.
What are the key properties of 1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione?
1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione has a molecular weight of 400.35 g/mol, XLogP of -1.11, 0 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methyl-2,2,4-trioxooxathiazin-3-yl)-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)ethane-1,2-dione is sourced from PubChem (CID 159970746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).