2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

C28H26N4O2S2 — CID 23801465

About 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide

2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (PubChem CID 23801465) has the molecular formula C28H26N4O2S2 and a molecular weight of 514.68 g/mol. Its IUPAC name is 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
• PubChem CID: 23801465
• Molecular Formula: C28H26N4O2S2
• Molecular Weight: 514.68 g/mol
• Exact Mass: 514.15
• IUPAC Name: 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide
• SMILES: CCOc1ccc2nc(NC(=O)C(CC)Sc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)sc2c1
• InChI: InChI=1S/C28H26N4O2S2/c1-3-22(26(33)32-27-29-21-16-15-20(34-4-2)17-23(21)36-27)35-28-30-24(18-11-7-5-8-12-18)25(31-28)19-13-9-6-10-14-19/h5-17,22H,3-4H2,1-2H3,(H,30,31)(H,29,32,33)
• InChIKey: HSSLLJVQSAXTKI-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.68
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?

The IUPAC name of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide (CID 23801465) is 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide.

What is the SMILES notation for 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?

The canonical SMILES for 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is CCOc1ccc2nc(NC(=O)C(CC)Sc3nc(-c4ccccc4)c(-c4ccccc4)[nH]3)sc2c1.

What is the InChIKey of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?

The InChIKey is HSSLLJVQSAXTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O2S2/c1-3-22(26(33)32-27-29-21-16-15-20(34-4-2)17-23(21)36-27)35-28-30-24(18-11-7-5-8-12-18)25(31-28)19-13-9-6-10-14-19/h5-17,22H,3-4H2,1-2H3,(H,30,31)(H,29,32,33).

What are the key properties of 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide?

2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide has a molecular weight of 514.68 g/mol, XLogP of 7.26, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)butanamide is sourced from PubChem (CID 23801465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).