2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide

C21H16N4O2S2 — CID 1164444

About 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide

2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 1164444) has the molecular formula C21H16N4O2S2 and a molecular weight of 420.52 g/mol. Its IUPAC name is 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 1164444
• Molecular Formula: C21H16N4O2S2
• Molecular Weight: 420.52 g/mol
• Exact Mass: 420.07
• IUPAC Name: 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1ccc2nc(SCC(=O)Nc3nc4cc(C)ccc4s3)c(C#N)cc2c1
• InChI: InChI=1S/C21H16N4O2S2/c1-12-3-6-18-17(7-12)24-21(29-18)25-19(26)11-28-20-14(10-22)8-13-9-15(27-2)4-5-16(13)23-20/h3-9H,11H2,1-2H3,(H,24,25,26)
• InChIKey: RXCQVTSCCZYFDO-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.52
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide (CID 1164444) is 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide is COc1ccc2nc(SCC(=O)Nc3nc4cc(C)ccc4s3)c(C#N)cc2c1.

What is the InChIKey of 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is RXCQVTSCCZYFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S2/c1-12-3-6-18-17(7-12)24-21(29-18)25-19(26)11-28-20-14(10-22)8-13-9-15(27-2)4-5-16(13)23-20/h3-9H,11H2,1-2H3,(H,24,25,26).

What are the key properties of 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide?

2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 420.52 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-cyano-6-methoxyquinolin-2-yl)sulfanyl-N-(5-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 1164444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).