5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C21H21NO5S — CID 3071572

IUPAC5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCc2cc(O)ccc2O1
InChIInChI=1S/C21H21NO5S/c1-21(9-8-14-11-15(23)4-7-17(14)27-21)12-26-16-5-2-13(3-6-16)10-18-19(24)22-20(25)28-18/h2-7,11,18,23H,8-10,12H2,1H3,(H,22,24,25)
InChIKeyAMSJXOCWSLHWJC-UHFFFAOYSA-N
MW399.47 g/mol
LogP3.45
Rot. Bonds5

About 5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3071572) has the molecular formula C21H21NO5S and a molecular weight of 399.47 g/mol. Its IUPAC name is 5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID3071572
Molecular FormulaC21H21NO5S
Molecular Weight399.47 g/mol
Exact Mass399.11
IUPAC Name5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCc2cc(O)ccc2O1
InChIInChI=1S/C21H21NO5S/c1-21(9-8-14-11-15(23)4-7-17(14)27-21)12-26-16-5-2-13(3-6-16)10-18-19(24)22-20(25)28-18/h2-7,11,18,23H,8-10,12H2,1H3,(H,22,24,25)
InChIKeyAMSJXOCWSLHWJC-UHFFFAOYSA-N
XLogP3.45
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 53.45
H-Bond Donors ≤ 52
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-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 3071572) is 5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)CCc2cc(O)ccc2O1.
What is the InChIKey of 5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is AMSJXOCWSLHWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5S/c1-21(9-8-14-11-15(23)4-7-17(14)27-21)12-26-16-5-2-13(3-6-16)10-18-19(24)22-20(25)28-18/h2-7,11,18,23H,8-10,12H2,1H3,(H,22,24,25).
What are the key properties of 5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 399.47 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3071572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).