N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide

C23H21N3O3S2 — CID 18576576

About N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide (PubChem CID 18576576) has the molecular formula C23H21N3O3S2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
• PubChem CID: 18576576
• Molecular Formula: C23H21N3O3S2
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.10
• IUPAC Name: N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide
• SMILES: COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)CSc3ccccc3)nc12
• InChI: InChI=1S/C23H21N3O3S2/c1-28-18-11-12-19(29-2)22-21(18)25-23(31-22)26(14-16-8-6-7-13-24-16)20(27)15-30-17-9-4-3-5-10-17/h3-13H,14-15H2,1-2H3
• InChIKey: CNLDAYGTJBNZAW-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 64.55 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide?

The IUPAC name of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide (CID 18576576) is N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide.

What is the SMILES notation for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide?

The canonical SMILES for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide is COc1ccc(OC)c2sc(N(Cc3ccccn3)C(=O)CSc3ccccc3)nc12.

What is the InChIKey of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide?

The InChIKey is CNLDAYGTJBNZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S2/c1-28-18-11-12-19(29-2)22-21(18)25-23(31-22)26(14-16-8-6-7-13-24-16)20(27)15-30-17-9-4-3-5-10-17/h3-13H,14-15H2,1-2H3.

What are the key properties of N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide?

N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide has a molecular weight of 451.57 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-2-phenylsulfanyl-N-(pyridin-2-ylmethyl)acetamide is sourced from PubChem (CID 18576576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).