2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

C21H18BrN3O2S3 — CID 16900140

About 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide

2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (PubChem CID 16900140) has the molecular formula C21H18BrN3O2S3 and a molecular weight of 520.50 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 16900140
• Molecular Formula: C21H18BrN3O2S3
• Molecular Weight: 520.50 g/mol
• Exact Mass: 518.97
• IUPAC Name: 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
• SMILES: CCOc1ccc2nc(NC(=O)Cc3csc(SCc4ccc(Br)cc4)n3)sc2c1
• InChI: InChI=1S/C21H18BrN3O2S3/c1-2-27-16-7-8-17-18(10-16)30-20(24-17)25-19(26)9-15-12-29-21(23-15)28-11-13-3-5-14(22)6-4-13/h3-8,10,12H,2,9,11H2,1H3,(H,24,25,26)
• InChIKey: DUTHBOJKCBCDNX-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 64.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.50
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide (CID 16900140) is 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide.

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

The canonical SMILES for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is CCOc1ccc2nc(NC(=O)Cc3csc(SCc4ccc(Br)cc4)n3)sc2c1.

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

The InChIKey is DUTHBOJKCBCDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O2S3/c1-2-27-16-7-8-17-18(10-16)30-20(24-17)25-19(26)9-15-12-29-21(23-15)28-11-13-3-5-14(22)6-4-13/h3-8,10,12H,2,9,11H2,1H3,(H,24,25,26).

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

2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 520.50 g/mol, XLogP of 6.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-bromophenyl)methylsulfanyl]-1,3-thiazol-4-yl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16900140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).