N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide

C22H20N2O3S4 — CID 41363445

About N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide

N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide (PubChem CID 41363445) has the molecular formula C22H20N2O3S4 and a molecular weight of 488.68 g/mol. Its IUPAC name is N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide.

Molecular Properties

• Compound Name: N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide
• PubChem CID: 41363445
• Molecular Formula: C22H20N2O3S4
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.04
• IUPAC Name: N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide
• SMILES: CSc1ccc2nc(N(CCc3cccs3)C(=O)c3ccccc3S(C)(=O)=O)sc2c1
• InChI: InChI=1S/C22H20N2O3S4/c1-28-16-9-10-18-19(14-16)30-22(23-18)24(12-11-15-6-5-13-29-15)21(25)17-7-3-4-8-20(17)31(2,26)27/h3-10,13-14H,11-12H2,1-2H3
• InChIKey: CYWHJGSGYKFPLB-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 67.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide?

The IUPAC name of N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide (CID 41363445) is N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide.

What is the SMILES notation for N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide?

The canonical SMILES for N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide is CSc1ccc2nc(N(CCc3cccs3)C(=O)c3ccccc3S(C)(=O)=O)sc2c1.

What is the InChIKey of N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide?

The InChIKey is CYWHJGSGYKFPLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O3S4/c1-28-16-9-10-18-19(14-16)30-22(23-18)24(12-11-15-6-5-13-29-15)21(25)17-7-3-4-8-20(17)31(2,26)27/h3-10,13-14H,11-12H2,1-2H3.

What are the key properties of N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide?

N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide has a molecular weight of 488.68 g/mol, XLogP of 5.37, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-methylsulfanyl-1,3-benzothiazol-2-yl)-2-methylsulfonyl-N-(2-thiophen-2-ylethyl)benzamide is sourced from PubChem (CID 41363445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).