2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one

C20H21N3O4S2 — CID 22550195

About 2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one

2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one (PubChem CID 22550195) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is 2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

• Compound Name: 2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one
• PubChem CID: 22550195
• Molecular Formula: C20H21N3O4S2
• Molecular Weight: 431.54 g/mol
• Exact Mass: 431.10
• IUPAC Name: 2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one
• SMILES: CC1Sc2ccc(S(=O)(=O)N3CC4CC(C3)c3cccc(=O)n3C4)cc2NC1=O
• InChI: InChI=1S/C20H21N3O4S2/c1-12-20(25)21-16-8-15(5-6-18(16)28-12)29(26,27)22-9-13-7-14(11-22)17-3-2-4-19(24)23(17)10-13/h2-6,8,12-14H,7,9-11H2,1H3,(H,21,25)
• InChIKey: MLSPROIJYNGXIG-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.54
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one?

The IUPAC name of 2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one (CID 22550195) is 2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one.

What is the SMILES notation for 2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one?

The canonical SMILES for 2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(S(=O)(=O)N3CC4CC(C3)c3cccc(=O)n3C4)cc2NC1=O.

What is the InChIKey of 2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one?

The InChIKey is MLSPROIJYNGXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c1-12-20(25)21-16-8-15(5-6-18(16)28-12)29(26,27)22-9-13-7-14(11-22)17-3-2-4-19(24)23(17)10-13/h2-6,8,12-14H,7,9-11H2,1H3,(H,21,25).

What are the key properties of 2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one?

2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 431.54 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)sulfonyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 22550195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).