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

C25H29NO5S — CID 3024815

IUPAC5-[[4-[(7-tert-butyl-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)c(C(C)(C)C)cc2O1
InChIInChI=1S/C25H29NO5S/c1-24(2,3)18-13-20-16(12-19(18)27)9-10-25(4,31-20)14-30-17-7-5-15(6-8-17)11-21-22(28)26-23(29)32-21/h5-8,12-13,21,27H,9-11,14H2,1-4H3,(H,26,28,29)
InChIKeyKMCXNGXUURGATQ-UHFFFAOYSA-N
MW455.58 g/mol
LogP4.75
Rot. Bonds5

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

5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 3024815) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID3024815
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name5-[[4-[(7-tert-butyl-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)c(C(C)(C)C)cc2O1
InChIInChI=1S/C25H29NO5S/c1-24(2,3)18-13-20-16(12-19(18)27)9-10-25(4,31-20)14-30-17-7-5-15(6-8-17)11-21-22(28)26-23(29)32-21/h5-8,12-13,21,27H,9-11,14H2,1-4H3,(H,26,28,29)
InChIKeyKMCXNGXUURGATQ-UHFFFAOYSA-N
XLogP4.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.75
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-[(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 3024815) is 5-[[4-[(7-tert-butyl-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-[(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[4-[(7-tert-butyl-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)c(C(C)(C)C)cc2O1.
What is the InChIKey of 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is KMCXNGXUURGATQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-24(2,3)18-13-20-16(12-19(18)27)9-10-25(4,31-20)14-30-17-7-5-15(6-8-17)11-21-22(28)26-23(29)32-21/h5-8,12-13,21,27H,9-11,14H2,1-4H3,(H,26,28,29).
What are the key properties of 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 455.58 g/mol, XLogP of 4.75, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(7-tert-butyl-6-hydroxy-2-methyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 3024815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).