5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C24H21NO5S — CID 10216720

IUPAC5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(OC)cc(-c2cccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)c2)c1
InChIInChI=1S/C24H21NO5S/c1-28-20-12-17(13-21(14-20)29-2)16-4-3-5-19(11-16)30-18-8-6-15(7-9-18)10-22-23(26)25-24(27)31-22/h3-9,11-14,22H,10H2,1-2H3,(H,25,26,27)
InChIKeyCSFPBVAGPOJMLO-UHFFFAOYSA-N
MW435.50 g/mol
LogP5.06
Rot. Bonds7

About 5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10216720) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is 5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10216720
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1cc(OC)cc(-c2cccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)c2)c1
InChIInChI=1S/C24H21NO5S/c1-28-20-12-17(13-21(14-20)29-2)16-4-3-5-19(11-16)30-18-8-6-15(7-9-18)10-22-23(26)25-24(27)31-22/h3-9,11-14,22H,10H2,1-2H3,(H,25,26,27)
InChIKeyCSFPBVAGPOJMLO-UHFFFAOYSA-N
XLogP5.06
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10216720) is 5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1cc(OC)cc(-c2cccc(Oc3ccc(CC4SC(=O)NC4=O)cc3)c2)c1.
What is the InChIKey of 5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is CSFPBVAGPOJMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-28-20-12-17(13-21(14-20)29-2)16-4-3-5-19(11-16)30-18-8-6-15(7-9-18)10-22-23(26)25-24(27)31-22/h3-9,11-14,22H,10H2,1-2H3,(H,25,26,27).
What are the key properties of 5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 435.50 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10216720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).