2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide

C18H16N4O3S2 — CID 16858730

About 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide

2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide (PubChem CID 16858730) has the molecular formula C18H16N4O3S2 and a molecular weight of 400.49 g/mol. Its IUPAC name is 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide.

Molecular Properties

• Compound Name: 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide
• PubChem CID: 16858730
• Molecular Formula: C18H16N4O3S2
• Molecular Weight: 400.49 g/mol
• Exact Mass: 400.07
• IUPAC Name: 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide
• SMILES: C=CCNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)c2sc(C)nc12
• InChI: InChI=1S/C18H16N4O3S2/c1-3-6-19-14(23)8-26-18-16-17(27-10(2)20-16)15(21-22-18)11-4-5-12-13(7-11)25-9-24-12/h3-5,7H,1,6,8-9H2,2H3,(H,19,23)
• InChIKey: FZZQGCTZMSKQJA-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 86.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.49
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide?

The IUPAC name of 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide (CID 16858730) is 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide.

What is the SMILES notation for 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide?

The canonical SMILES for 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide is C=CCNC(=O)CSc1nnc(-c2ccc3c(c2)OCO3)c2sc(C)nc12.

What is the InChIKey of 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide?

The InChIKey is FZZQGCTZMSKQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3S2/c1-3-6-19-14(23)8-26-18-16-17(27-10(2)20-16)15(21-22-18)11-4-5-12-13(7-11)25-9-24-12/h3-5,7H,1,6,8-9H2,2H3,(H,19,23).

What are the key properties of 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide?

2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide has a molecular weight of 400.49 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[7-(1,3-benzodioxol-5-yl)-2-methyl-[1,3]thiazolo[4,5-d]pyridazin-4-yl]sulfanyl]-N-prop-2-enylacetamide is sourced from PubChem (CID 16858730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).