5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one

C20H19N3O4S — CID 71103486

IUPAC5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one
SMILESCC(C)c1ncc(CN2C(=O)C3(COc4cc(O)c(O)cc43)c3cccn32)s1
InChIInChI=1S/C20H19N3O4S/c1-11(2)18-21-8-12(28-18)9-23-19(26)20(17-4-3-5-22(17)23)10-27-16-7-15(25)14(24)6-13(16)20/h3-8,11,24-25H,9-10H2,1-2H3
InChIKeyXTAZIOUFIWVOLF-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.84
Rot. Bonds3

About 5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one

5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one (PubChem CID 71103486) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is 5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one.

Molecular Properties

Compound Name5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one
PubChem CID71103486
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Name5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one
SMILESCC(C)c1ncc(CN2C(=O)C3(COc4cc(O)c(O)cc43)c3cccn32)s1
InChIInChI=1S/C20H19N3O4S/c1-11(2)18-21-8-12(28-18)9-23-19(26)20(17-4-3-5-22(17)23)10-27-16-7-15(25)14(24)6-13(16)20/h3-8,11,24-25H,9-10H2,1-2H3
InChIKeyXTAZIOUFIWVOLF-UHFFFAOYSA-N
XLogP2.84
TPSA87.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
The IUPAC name of 5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one (CID 71103486) is 5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one.
What is the SMILES notation for 5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
The canonical SMILES for 5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one is CC(C)c1ncc(CN2C(=O)C3(COc4cc(O)c(O)cc43)c3cccn32)s1.
What is the InChIKey of 5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
The InChIKey is XTAZIOUFIWVOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-11(2)18-21-8-12(28-18)9-23-19(26)20(17-4-3-5-22(17)23)10-27-16-7-15(25)14(24)6-13(16)20/h3-8,11,24-25H,9-10H2,1-2H3.
What are the key properties of 5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one?
5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one has a molecular weight of 397.46 g/mol, XLogP of 2.84, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dihydroxy-1'-[(2-propan-2-yl-1,3-thiazol-5-yl)methyl]spiro[2H-1-benzofuran-3,3'-pyrrolo[1,2-b]pyrazole]-2'-one is sourced from PubChem (CID 71103486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).