3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one

C18H17NO3S — CID 87151004

IUPAC3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc3c2OCCO3)N1Cc1ccccc1
InChIInChI=1S/C18H17NO3S/c20-16-12-23-18(19(16)11-13-5-2-1-3-6-13)14-7-4-8-15-17(14)22-10-9-21-15/h1-8,18H,9-12H2
InChIKeyXZSCWVGOFMAQLO-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.23
Rot. Bonds3

About 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one

3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one (PubChem CID 87151004) has the molecular formula C18H17NO3S and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one
PubChem CID87151004
Molecular FormulaC18H17NO3S
Molecular Weight327.41 g/mol
Exact Mass327.09
IUPAC Name3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2cccc3c2OCCO3)N1Cc1ccccc1
InChIInChI=1S/C18H17NO3S/c20-16-12-23-18(19(16)11-13-5-2-1-3-6-13)14-7-4-8-15-17(14)22-10-9-21-15/h1-8,18H,9-12H2
InChIKeyXZSCWVGOFMAQLO-UHFFFAOYSA-N
XLogP3.23
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one?
The IUPAC name of 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one (CID 87151004) is 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one is O=C1CSC(c2cccc3c2OCCO3)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one?
The InChIKey is XZSCWVGOFMAQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3S/c20-16-12-23-18(19(16)11-13-5-2-1-3-6-13)14-7-4-8-15-17(14)22-10-9-21-15/h1-8,18H,9-12H2.
What are the key properties of 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one?
3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one has a molecular weight of 327.41 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-(2,3-dihydro-1,4-benzodioxin-5-yl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 87151004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).