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

C26H29F2NO3S — CID 10310883

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

3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 10310883) has the molecular formula C26H29F2NO3S and a molecular weight of 473.59 g/mol. Its IUPAC name is 3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 10310883
• Molecular Formula: C26H29F2NO3S
• Molecular Weight: 473.59 g/mol
• Exact Mass: 473.18
• IUPAC Name: 3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: COc1c(F)cc(CN2C(=O)CSC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C26H29F2NO3S/c1-14-9-17-18(26(4,5)8-7-25(17,2)3)11-16(14)21-22(28)15(10-19(27)23(21)32-6)12-29-20(30)13-33-24(29)31/h9-11H,7-8,12-13H2,1-6H3
• InChIKey: YNRFQDPXZVLDIU-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 46.61 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.59
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 10310883) is 3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is COc1c(F)cc(CN2C(=O)CSC2=O)c(F)c1-c1cc2c(cc1C)C(C)(C)CCC2(C)C.

What is the InChIKey of 3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is YNRFQDPXZVLDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F2NO3S/c1-14-9-17-18(26(4,5)8-7-25(17,2)3)11-16(14)21-22(28)15(10-19(27)23(21)32-6)12-29-20(30)13-33-24(29)31/h9-11H,7-8,12-13H2,1-6H3.

What are the key properties of 3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione?

3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 473.59 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2,5-difluoro-4-methoxy-3-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 10310883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).