5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C23H23NO5S — CID 15671166

IUPAC5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(C)c2c(c1)OC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CC2=O
InChIInChI=1S/C23H23NO5S/c1-13-8-14(2)20-17(25)11-23(3,29-18(20)9-13)12-28-16-6-4-15(5-7-16)10-19-21(26)24-22(27)30-19/h4-9,19H,10-12H2,1-3H3,(H,24,26,27)
InChIKeyJMUOZTSRWJYUPX-UHFFFAOYSA-N
MW425.51 g/mol
LogP4.00
Rot. Bonds5

About 5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 15671166) has the molecular formula C23H23NO5S and a molecular weight of 425.51 g/mol. Its IUPAC name is 5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID15671166
Molecular FormulaC23H23NO5S
Molecular Weight425.51 g/mol
Exact Mass425.13
IUPAC Name5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCc1cc(C)c2c(c1)OC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CC2=O
InChIInChI=1S/C23H23NO5S/c1-13-8-14(2)20-17(25)11-23(3,29-18(20)9-13)12-28-16-6-4-15(5-7-16)10-19-21(26)24-22(27)30-19/h4-9,19H,10-12H2,1-3H3,(H,24,26,27)
InChIKeyJMUOZTSRWJYUPX-UHFFFAOYSA-N
XLogP4.00
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.00
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-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 15671166) is 5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is Cc1cc(C)c2c(c1)OC(C)(COc1ccc(CC3SC(=O)NC3=O)cc1)CC2=O.
What is the InChIKey of 5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is JMUOZTSRWJYUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5S/c1-13-8-14(2)20-17(25)11-23(3,29-18(20)9-13)12-28-16-6-4-15(5-7-16)10-19-21(26)24-22(27)30-19/h4-9,19H,10-12H2,1-3H3,(H,24,26,27).
What are the key properties of 5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 425.51 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(2,5,7-trimethyl-4-oxo-3H-chromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 15671166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).