1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione

C21H19N3O3S2 — CID 89278155

About 1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione

1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione (PubChem CID 89278155) has the molecular formula C21H19N3O3S2 and a molecular weight of 425.54 g/mol. Its IUPAC name is 1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione.

Molecular Properties

• Compound Name: 1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
• PubChem CID: 89278155
• Molecular Formula: C21H19N3O3S2
• Molecular Weight: 425.54 g/mol
• Exact Mass: 425.09
• IUPAC Name: 1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione
• SMILES: CC(C)c1ncc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3cccn32)s1
• InChI: InChI=1S/C21H19N3O3S2/c1-12(2)19-22-8-13(29-19)9-24-20(28)21(18-4-3-5-23(18)24)10-25-15-7-17-16(6-14(15)21)26-11-27-17/h3-8,12H,9-11H2,1-2H3
• InChIKey: AJHOZSRDXIVFDX-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 48.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.54
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione?

The IUPAC name of 1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione (CID 89278155) is 1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione.

What is the SMILES notation for 1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione?

The canonical SMILES for 1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione is CC(C)c1ncc(CN2C(=S)C3(COc4cc5c(cc43)OCO5)c3cccn32)s1.

What is the InChIKey of 1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione?

The InChIKey is AJHOZSRDXIVFDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S2/c1-12(2)19-22-8-13(29-19)9-24-20(28)21(18-4-3-5-23(18)24)10-25-15-7-17-16(6-14(15)21)26-11-27-17/h3-8,12H,9-11H2,1-2H3.

What are the key properties of 1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione?

1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione has a molecular weight of 425.54 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-pyrrolo[1,2-b]pyrazole]-2'-thione is sourced from PubChem (CID 89278155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).