5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

C26H31NO4S — CID 23559981

IUPAC5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(CC2SC(=O)NC2=O)c(OC)c1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H31NO4S/c1-25(2)11-12-26(3,4)18-13-15(7-9-17(18)25)21-19(30-5)10-8-16(22(21)31-6)14-20-23(28)27-24(29)32-20/h7-10,13,20H,11-12,14H2,1-6H3,(H,27,28,29)
InChIKeyAZSVXVZJPAEIOX-UHFFFAOYSA-N
MW453.60 g/mol
LogP5.61
Rot. Bonds5

About 5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione

5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 23559981) has the molecular formula C26H31NO4S and a molecular weight of 453.60 g/mol. Its IUPAC name is 5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
PubChem CID23559981
Molecular FormulaC26H31NO4S
Molecular Weight453.60 g/mol
Exact Mass453.20
IUPAC Name5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(CC2SC(=O)NC2=O)c(OC)c1-c1ccc2c(c1)C(C)(C)CCC2(C)C
InChIInChI=1S/C26H31NO4S/c1-25(2)11-12-26(3,4)18-13-15(7-9-17(18)25)21-19(30-5)10-8-16(22(21)31-6)14-20-23(28)27-24(29)32-20/h7-10,13,20H,11-12,14H2,1-6H3,(H,27,28,29)
InChIKeyAZSVXVZJPAEIOX-UHFFFAOYSA-N
XLogP5.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.60
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 23559981) is 5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1ccc(CC2SC(=O)NC2=O)c(OC)c1-c1ccc2c(c1)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
The InChIKey is AZSVXVZJPAEIOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4S/c1-25(2)11-12-26(3,4)18-13-15(7-9-17(18)25)21-19(30-5)10-8-16(22(21)31-6)14-20-23(28)27-24(29)32-20/h7-10,13,20H,11-12,14H2,1-6H3,(H,27,28,29).
What are the key properties of 5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?
5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 453.60 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2,4-dimethoxy-3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 23559981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).