2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide

C13H15N5O5S3 — CID 122363071

About 2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide

2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 122363071) has the molecular formula C13H15N5O5S3 and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 122363071
• Molecular Formula: C13H15N5O5S3
• Molecular Weight: 417.49 g/mol
• Exact Mass: 417.02
• IUPAC Name: 2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: NS(=O)(=O)c1ccc2nc(NC(=O)CSC3NC(=O)CC(O)N3)sc2c1
• InChI: InChI=1S/C13H15N5O5S3/c14-26(22,23)6-1-2-7-8(3-6)25-13(15-7)18-11(21)5-24-12-16-9(19)4-10(20)17-12/h1-3,9,12,16,19H,4-5H2,(H,17,20)(H2,14,22,23)(H,15,18,21)
• InChIKey: NSMBMCBVWMEQPZ-UHFFFAOYSA-N
• XLogP: -0.67
• TPSA: 163.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	417.49
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide (CID 122363071) is 2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide is NS(=O)(=O)c1ccc2nc(NC(=O)CSC3NC(=O)CC(O)N3)sc2c1.

What is the InChIKey of 2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is NSMBMCBVWMEQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O5S3/c14-26(22,23)6-1-2-7-8(3-6)25-13(15-7)18-11(21)5-24-12-16-9(19)4-10(20)17-12/h1-3,9,12,16,19H,4-5H2,(H,17,20)(H2,14,22,23)(H,15,18,21).

What are the key properties of 2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide?

2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 417.49 g/mol, XLogP of -0.67, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-hydroxy-6-oxo-1,3-diazinan-2-yl)sulfanyl]-N-(6-sulfamoyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 122363071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).