4H-benzo[g][1,4]benzothiazine-3,5,10-trione

C12H7NO3S — CID 121012586

IUPAC4H-benzo[g][1,4]benzothiazine-3,5,10-trione
SMILESO=C1CSC2=C(N1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C12H7NO3S/c14-8-5-17-12-9(13-8)10(15)6-3-1-2-4-7(6)11(12)16/h1-4H,5H2,(H,13,14)
InChIKeyHHXXLWAYWBWBOJ-UHFFFAOYSA-N
MW245.26 g/mol
LogP1.14
Rot. Bonds

About 4H-benzo[g][1,4]benzothiazine-3,5,10-trione

4H-benzo[g][1,4]benzothiazine-3,5,10-trione (PubChem CID 121012586) has the molecular formula C12H7NO3S and a molecular weight of 245.26 g/mol. Its IUPAC name is 4H-benzo[g][1,4]benzothiazine-3,5,10-trione.

Molecular Properties

Compound Name4H-benzo[g][1,4]benzothiazine-3,5,10-trione
PubChem CID121012586
Molecular FormulaC12H7NO3S
Molecular Weight245.26 g/mol
Exact Mass245.01
IUPAC Name4H-benzo[g][1,4]benzothiazine-3,5,10-trione
SMILESO=C1CSC2=C(N1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C12H7NO3S/c14-8-5-17-12-9(13-8)10(15)6-3-1-2-4-7(6)11(12)16/h1-4H,5H2,(H,13,14)
InChIKeyHHXXLWAYWBWBOJ-UHFFFAOYSA-N
XLogP1.14
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4H-benzo[g][1,4]benzothiazine-3,5,10-trione?
The IUPAC name of 4H-benzo[g][1,4]benzothiazine-3,5,10-trione (CID 121012586) is 4H-benzo[g][1,4]benzothiazine-3,5,10-trione.
What is the SMILES notation for 4H-benzo[g][1,4]benzothiazine-3,5,10-trione?
The canonical SMILES for 4H-benzo[g][1,4]benzothiazine-3,5,10-trione is O=C1CSC2=C(N1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 4H-benzo[g][1,4]benzothiazine-3,5,10-trione?
The InChIKey is HHXXLWAYWBWBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7NO3S/c14-8-5-17-12-9(13-8)10(15)6-3-1-2-4-7(6)11(12)16/h1-4H,5H2,(H,13,14).
What are the key properties of 4H-benzo[g][1,4]benzothiazine-3,5,10-trione?
4H-benzo[g][1,4]benzothiazine-3,5,10-trione has a molecular weight of 245.26 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4H-benzo[g][1,4]benzothiazine-3,5,10-trione is sourced from PubChem (CID 121012586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).