5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H19NO5S — CID 10548829

IUPAC5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCC3Cc4cc5c(cc43)OCCO5)cc2)S1
InChIInChI=1S/C21H19NO5S/c23-20-19(28-21(24)22-20)7-12-1-3-15(4-2-12)27-11-14-8-13-9-17-18(10-16(13)14)26-6-5-25-17/h1-4,9-10,14,19H,5-8,11H2,(H,22,23,24)
InChIKeyGEZLVTILZJEKGC-UHFFFAOYSA-N
MW397.45 g/mol
LogP3.07
Rot. Bonds5

About 5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10548829) has the molecular formula C21H19NO5S and a molecular weight of 397.45 g/mol. Its IUPAC name is 5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID10548829
Molecular FormulaC21H19NO5S
Molecular Weight397.45 g/mol
Exact Mass397.10
IUPAC Name5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESO=C1NC(=O)C(Cc2ccc(OCC3Cc4cc5c(cc43)OCCO5)cc2)S1
InChIInChI=1S/C21H19NO5S/c23-20-19(28-21(24)22-20)7-12-1-3-15(4-2-12)27-11-14-8-13-9-17-18(10-16(13)14)26-6-5-25-17/h1-4,9-10,14,19H,5-8,11H2,(H,22,23,24)
InChIKeyGEZLVTILZJEKGC-UHFFFAOYSA-N
XLogP3.07
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 53.07
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-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10548829) is 5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is O=C1NC(=O)C(Cc2ccc(OCC3Cc4cc5c(cc43)OCCO5)cc2)S1.
What is the InChIKey of 5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is GEZLVTILZJEKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO5S/c23-20-19(28-21(24)22-20)7-12-1-3-15(4-2-12)27-11-14-8-13-9-17-18(10-16(13)14)26-6-5-25-17/h1-4,9-10,14,19H,5-8,11H2,(H,22,23,24).
What are the key properties of 5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 397.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-(2,3,6,7-tetrahydrocyclobuta[g][1,4]benzodioxin-6-ylmethoxy)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10548829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).