2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

C22H16BrN5OS2 — CID 3777228

About 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide

2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (PubChem CID 3777228) has the molecular formula C22H16BrN5OS2 and a molecular weight of 510.44 g/mol. Its IUPAC name is 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• PubChem CID: 3777228
• Molecular Formula: C22H16BrN5OS2
• Molecular Weight: 510.44 g/mol
• Exact Mass: 509.00
• IUPAC Name: 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
• SMILES: Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc5ncc(Br)cc5[nH]4)cc3)sc2c1
• InChI: InChI=1S/C22H16BrN5OS2/c1-12-2-7-16-18(8-12)31-21(26-16)13-3-5-15(6-4-13)25-19(29)11-30-22-27-17-9-14(23)10-24-20(17)28-22/h2-10H,11H2,1H3,(H,25,29)(H,24,27,28)
• InChIKey: AFFSWNQTZPKHSO-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.44
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The IUPAC name of 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide (CID 3777228) is 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide.

What is the SMILES notation for 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The canonical SMILES for 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CSc4nc5ncc(Br)cc5[nH]4)cc3)sc2c1.

What is the InChIKey of 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

The InChIKey is AFFSWNQTZPKHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrN5OS2/c1-12-2-7-16-18(8-12)31-21(26-16)13-3-5-15(6-4-13)25-19(29)11-30-22-27-17-9-14(23)10-24-20(17)28-22/h2-10H,11H2,1H3,(H,25,29)(H,24,27,28).

What are the key properties of 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide?

2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide has a molecular weight of 510.44 g/mol, XLogP of 6.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-bromo-1H-imidazo[4,5-b]pyridin-2-yl)sulfanyl]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide is sourced from PubChem (CID 3777228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).