2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

C21H19N3O4S3 — CID 16590498

About 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide

2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 16590498) has the molecular formula C21H19N3O4S3 and a molecular weight of 473.60 g/mol. Its IUPAC name is 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 16590498
• Molecular Formula: C21H19N3O4S3
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.05
• IUPAC Name: 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCOc1ccccc1-c1nc(CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cs1
• InChI: InChI=1S/C21H19N3O4S3/c1-3-28-17-7-5-4-6-15(17)20-22-13(12-29-20)10-19(25)24-21-23-16-9-8-14(31(2,26)27)11-18(16)30-21/h4-9,11-12H,3,10H2,1-2H3,(H,23,24,25)
• InChIKey: ZCBVEYMSHKBYHI-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 98.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide (CID 16590498) is 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is CCOc1ccccc1-c1nc(CC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cs1.

What is the InChIKey of 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is ZCBVEYMSHKBYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S3/c1-3-28-17-7-5-4-6-15(17)20-22-13(12-29-20)10-19(25)24-21-23-16-9-8-14(31(2,26)27)11-18(16)30-21/h4-9,11-12H,3,10H2,1-2H3,(H,23,24,25).

What are the key properties of 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide?

2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 473.60 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-ethoxyphenyl)-1,3-thiazol-4-yl]-N-(6-methylsulfonyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16590498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).