3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide

C22H17N3O4S3 — CID 100536922

About 3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide

3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide (PubChem CID 100536922) has the molecular formula C22H17N3O4S3 and a molecular weight of 483.60 g/mol. Its IUPAC name is 3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

Molecular Properties

• Compound Name: 3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• PubChem CID: 100536922
• Molecular Formula: C22H17N3O4S3
• Molecular Weight: 483.60 g/mol
• Exact Mass: 483.04
• IUPAC Name: 3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide
• SMILES: Cn1c(=O)sc2cc(NS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)ccc21
• InChI: InChI=1S/C22H17N3O4S3/c1-24-17-9-7-15(11-19(17)30-21(24)26)23-32(28,29)16-8-10-18-20(12-16)31-22(27)25(18)13-14-5-3-2-4-6-14/h2-12,23H,13H2,1H3
• InChIKey: QLRXPZLEGWHPRV-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 90.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.60
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The IUPAC name of 3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide (CID 100536922) is 3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide.

What is the SMILES notation for 3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The canonical SMILES for 3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide is Cn1c(=O)sc2cc(NS(=O)(=O)c3ccc4c(c3)sc(=O)n4Cc3ccccc3)ccc21.

What is the InChIKey of 3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

The InChIKey is QLRXPZLEGWHPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O4S3/c1-24-17-9-7-15(11-19(17)30-21(24)26)23-32(28,29)16-8-10-18-20(12-16)31-22(27)25(18)13-14-5-3-2-4-6-14/h2-12,23H,13H2,1H3.

What are the key properties of 3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide?

3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide has a molecular weight of 483.60 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)-2-oxo-1,3-benzothiazole-6-sulfonamide is sourced from PubChem (CID 100536922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).