2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one

C22H17NO4S — CID 4220195

IUPAC2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc3c(c2)OCO3)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17NO4S/c24-21-13-28-22(15-6-11-19-20(12-15)26-14-25-19)23(21)16-7-9-18(10-8-16)27-17-4-2-1-3-5-17/h1-12,22H,13-14H2
InChIKeyQGLMBDIIICMWNK-UHFFFAOYSA-N
MW391.45 g/mol
LogP4.99
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one

2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one (PubChem CID 4220195) has the molecular formula C22H17NO4S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one
PubChem CID4220195
Molecular FormulaC22H17NO4S
Molecular Weight391.45 g/mol
Exact Mass391.09
IUPAC Name2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one
SMILESO=C1CSC(c2ccc3c(c2)OCO3)N1c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C22H17NO4S/c24-21-13-28-22(15-6-11-19-20(12-15)26-14-25-19)23(21)16-7-9-18(10-8-16)27-17-4-2-1-3-5-17/h1-12,22H,13-14H2
InChIKeyQGLMBDIIICMWNK-UHFFFAOYSA-N
XLogP4.99
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one (CID 4220195) is 2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one is O=C1CSC(c2ccc3c(c2)OCO3)N1c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one?
The InChIKey is QGLMBDIIICMWNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4S/c24-21-13-28-22(15-6-11-19-20(12-15)26-14-25-19)23(21)16-7-9-18(10-8-16)27-17-4-2-1-3-5-17/h1-12,22H,13-14H2.
What are the key properties of 2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one?
2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one has a molecular weight of 391.45 g/mol, XLogP of 4.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-3-(4-phenoxyphenyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 4220195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).