N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide

C22H17N3O2S3 — CID 164804574

About N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide

N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide (PubChem CID 164804574) has the molecular formula C22H17N3O2S3 and a molecular weight of 451.60 g/mol. Its IUPAC name is N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide
• PubChem CID: 164804574
• Molecular Formula: C22H17N3O2S3
• Molecular Weight: 451.60 g/mol
• Exact Mass: 451.05
• IUPAC Name: N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide
• SMILES: Cc1ccc2nc(-c3ccc4nc(-c5ccc(NS(C)(=O)=O)cc5)sc4c3)sc2c1
• InChI: InChI=1S/C22H17N3O2S3/c1-13-3-9-17-19(11-13)28-22(24-17)15-6-10-18-20(12-15)29-21(23-18)14-4-7-16(8-5-14)25-30(2,26)27/h3-12,25H,1-2H3
• InChIKey: VVGFBJGGQMWNTN-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 71.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.60
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide (CID 164804574) is N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide.

What is the SMILES notation for N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide is Cc1ccc2nc(-c3ccc4nc(-c5ccc(NS(C)(=O)=O)cc5)sc4c3)sc2c1.

What is the InChIKey of N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide?

The InChIKey is VVGFBJGGQMWNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2S3/c1-13-3-9-17-19(11-13)28-22(24-17)15-6-10-18-20(12-15)29-21(23-18)14-4-7-16(8-5-14)25-30(2,26)27/h3-12,25H,1-2H3.

What are the key properties of N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide?

N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide has a molecular weight of 451.60 g/mol, XLogP of 5.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-(6-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 164804574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).