3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide

C27H19N3O5S — CID 87087347

IUPAC3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1cccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)c1
InChIInChI=1S/C27H19N3O5S/c31-24(29-26-28-8-9-36-26)17-5-3-4-16(10-17)13-30-20-7-2-1-6-18(20)27(25(30)32)14-33-21-12-23-22(11-19(21)27)34-15-35-23/h1-12H,13-15H2,(H,28,29,31)
InChIKeyLOSVOQINPMOZIK-UHFFFAOYSA-N
MW497.53 g/mol
LogP4.35
Rot. Bonds4

About 3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide

3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide (PubChem CID 87087347) has the molecular formula C27H19N3O5S and a molecular weight of 497.53 g/mol. Its IUPAC name is 3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
PubChem CID87087347
Molecular FormulaC27H19N3O5S
Molecular Weight497.53 g/mol
Exact Mass497.10
IUPAC Name3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide
SMILESO=C(Nc1nccs1)c1cccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)c1
InChIInChI=1S/C27H19N3O5S/c31-24(29-26-28-8-9-36-26)17-5-3-4-16(10-17)13-30-20-7-2-1-6-18(20)27(25(30)32)14-33-21-12-23-22(11-19(21)27)34-15-35-23/h1-12H,13-15H2,(H,28,29,31)
InChIKeyLOSVOQINPMOZIK-UHFFFAOYSA-N
XLogP4.35
TPSA89.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide?
The IUPAC name of 3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide (CID 87087347) is 3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide.
What is the SMILES notation for 3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide?
The canonical SMILES for 3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide is O=C(Nc1nccs1)c1cccc(CN2C(=O)C3(COc4cc5c(cc43)OCO5)c3ccccc32)c1.
What is the InChIKey of 3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide?
The InChIKey is LOSVOQINPMOZIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19N3O5S/c31-24(29-26-28-8-9-36-26)17-5-3-4-16(10-17)13-30-20-7-2-1-6-18(20)27(25(30)32)14-33-21-12-23-22(11-19(21)27)34-15-35-23/h1-12H,13-15H2,(H,28,29,31).
What are the key properties of 3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide?
3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide has a molecular weight of 497.53 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2'-oxospiro[6H-furo[2,3-f][1,3]benzodioxole-7,3'-indole]-1'-yl)methyl]-N-(1,3-thiazol-2-yl)benzamide is sourced from PubChem (CID 87087347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).