2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide

C20H14N4O3S2 — CID 16813518

About 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide

2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide (PubChem CID 16813518) has the molecular formula C20H14N4O3S2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 16813518
• Molecular Formula: C20H14N4O3S2
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.05
• IUPAC Name: 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide
• SMILES: O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1nc2ccccc2s1
• InChI: InChI=1S/C20H14N4O3S2/c25-18(22-20-21-14-3-1-2-4-17(14)29-20)10-28-19-8-6-13(23-24-19)12-5-7-15-16(9-12)27-11-26-15/h1-9H,10-11H2,(H,21,22,25)
• InChIKey: NJOCNEREMXGEGE-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide (CID 16813518) is 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide is O=C(CSc1ccc(-c2ccc3c(c2)OCO3)nn1)Nc1nc2ccccc2s1.

What is the InChIKey of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide?

The InChIKey is NJOCNEREMXGEGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4O3S2/c25-18(22-20-21-14-3-1-2-4-17(14)29-20)10-28-19-8-6-13(23-24-19)12-5-7-15-16(9-12)27-11-26-15/h1-9H,10-11H2,(H,21,22,25).

What are the key properties of 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide?

2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide has a molecular weight of 422.49 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-(1,3-benzodioxol-5-yl)pyridazin-3-yl]sulfanyl-N-(1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 16813518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).