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'-one

C21H19N3O4S — CID 25227030

IUPAC1'-[(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'-one
SMILESCC(C)c1ncc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3cccn32)s1
InChIInChI=1S/C21H19N3O4S/c1-12(2)19-22-8-13(29-19)9-24-20(25)21(18-4-3-5-23(18)24)10-26-15-7-17-16(6-14(15)21)27-11-28-17/h3-8,12H,9-11H2,1-2H3
InChIKeyCECFYHWFHPBWFD-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.15
Rot. Bonds3

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'-one

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'-one (PubChem CID 25227030) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 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'-one.

Molecular Properties

Compound Name1'-[(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'-one
PubChem CID25227030
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name1'-[(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'-one
SMILESCC(C)c1ncc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3cccn32)s1
InChIInChI=1S/C21H19N3O4S/c1-12(2)19-22-8-13(29-19)9-24-20(25)21(18-4-3-5-23(18)24)10-26-15-7-17-16(6-14(15)21)27-11-28-17/h3-8,12H,9-11H2,1-2H3
InChIKeyCECFYHWFHPBWFD-UHFFFAOYSA-N
XLogP3.15
TPSA65.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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'-one with MolForge

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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'-one?
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'-one (CID 25227030) 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'-one.
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'-one?
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'-one is CC(C)c1ncc(CN2C(=O)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'-one?
The InChIKey is CECFYHWFHPBWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-12(2)19-22-8-13(29-19)9-24-20(25)21(18-4-3-5-23(18)24)10-26-15-7-17-16(6-14(15)21)27-11-28-17/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'-one?
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'-one has a molecular weight of 409.47 g/mol, XLogP of 3.15, 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'-one is sourced from PubChem (CID 25227030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).