5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C24H27NO6S — CID 59411505

IUPAC5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)COc2cc(O)c(C(C)(C)C)cc2O1
InChIInChI=1S/C24H27NO6S/c1-23(2,3)16-10-19-18(11-17(16)26)30-13-24(4,31-19)12-29-15-7-5-14(6-8-15)9-20-21(27)25-22(28)32-20/h5-8,10-11,20,26H,9,12-13H2,1-4H3,(H,25,27,28)
InChIKeyIKONMNCSZVKABW-UHFFFAOYSA-N
MW457.55 g/mol
LogP4.19
Rot. Bonds5

About 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 59411505) has the molecular formula C24H27NO6S and a molecular weight of 457.55 g/mol. Its IUPAC name is 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID59411505
Molecular FormulaC24H27NO6S
Molecular Weight457.55 g/mol
Exact Mass457.16
IUPAC Name5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCC1(COc2ccc(CC3SC(=O)NC3=O)cc2)COc2cc(O)c(C(C)(C)C)cc2O1
InChIInChI=1S/C24H27NO6S/c1-23(2,3)16-10-19-18(11-17(16)26)30-13-24(4,31-19)12-29-15-7-5-14(6-8-15)9-20-21(27)25-22(28)32-20/h5-8,10-11,20,26H,9,12-13H2,1-4H3,(H,25,27,28)
InChIKeyIKONMNCSZVKABW-UHFFFAOYSA-N
XLogP4.19
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 59411505) is 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is CC1(COc2ccc(CC3SC(=O)NC3=O)cc2)COc2cc(O)c(C(C)(C)C)cc2O1.
What is the InChIKey of 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is IKONMNCSZVKABW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO6S/c1-23(2,3)16-10-19-18(11-17(16)26)30-13-24(4,31-19)12-29-15-7-5-14(6-8-15)9-20-21(27)25-22(28)32-20/h5-8,10-11,20,26H,9,12-13H2,1-4H3,(H,25,27,28).
What are the key properties of 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 457.55 g/mol, XLogP of 4.19, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3H-1,4-benzodioxin-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59411505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).