1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide

C16H16N4O6S — CID 21141599

About 1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide

1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide (PubChem CID 21141599) has the molecular formula C16H16N4O6S and a molecular weight of 392.39 g/mol. Its IUPAC name is 1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide.

Molecular Properties

• Compound Name: 1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide
• PubChem CID: 21141599
• Molecular Formula: C16H16N4O6S
• Molecular Weight: 392.39 g/mol
• Exact Mass: 392.08
• IUPAC Name: 1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide
• SMILES: O=C(CC1Sc2ccccc2NC1=O)Nc1ccc([NH+]([O-])O)cc1[NH+]([O-])O
• InChI: InChI=1S/C16H16N4O6S/c21-15(8-14-16(22)18-11-3-1-2-4-13(11)27-14)17-10-6-5-9(19(23)24)7-12(10)20(25)26/h1-7,14,19-20,23,25H,8H2,(H,17,21)(H,18,22)
• InChIKey: QSJHUPCOWKKQDC-UHFFFAOYSA-N
• XLogP: -0.06
• TPSA: 153.66 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.39
LogP ≤ 5	-0.06
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide?

The IUPAC name of 1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide (CID 21141599) is 1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide.

What is the SMILES notation for 1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide?

The canonical SMILES for 1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide is O=C(CC1Sc2ccccc2NC1=O)Nc1ccc([NH+]([O-])O)cc1[NH+]([O-])O.

What is the InChIKey of 1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide?

The InChIKey is QSJHUPCOWKKQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O6S/c21-15(8-14-16(22)18-11-3-1-2-4-13(11)27-14)17-10-6-5-9(19(23)24)7-12(10)20(25)26/h1-7,14,19-20,23,25H,8H2,(H,17,21)(H,18,22).

What are the key properties of 1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide?

1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide has a molecular weight of 392.39 g/mol, XLogP of -0.06, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-dihydroxy-4-[[2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetyl]amino]benzene-1,3-diamine oxide is sourced from PubChem (CID 21141599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).