4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one

C26H28N2O3S — CID 58565946

About 4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one

4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one (PubChem CID 58565946) has the molecular formula C26H28N2O3S and a molecular weight of 448.59 g/mol. Its IUPAC name is 4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one.

Molecular Properties

• Compound Name: 4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one
• PubChem CID: 58565946
• Molecular Formula: C26H28N2O3S
• Molecular Weight: 448.59 g/mol
• Exact Mass: 448.18
• IUPAC Name: 4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one
• SMILES: C=C1NC(=O)SC1[C@@H]1CCc2cc(OC3CN(CC(C)C)C(=O)c4ccccc43)ccc21
• InChI: InChI=1S/C26H28N2O3S/c1-15(2)13-28-14-23(20-6-4-5-7-22(20)25(28)29)31-18-9-11-19-17(12-18)8-10-21(19)24-16(3)27-26(30)32-24/h4-7,9,11-12,15,21,23-24H,3,8,10,13-14H2,1-2H3,(H,27,30)/t21-,23?,24?/m1/s1
• InChIKey: FDVUEIFFUDCTAE-DNFKCEGXSA-N
• XLogP: 5.29
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.59
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
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 4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one?

The IUPAC name of 4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one (CID 58565946) is 4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one.

What is the SMILES notation for 4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one?

The canonical SMILES for 4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one is C=C1NC(=O)SC1[C@@H]1CCc2cc(OC3CN(CC(C)C)C(=O)c4ccccc43)ccc21.

What is the InChIKey of 4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one?

The InChIKey is FDVUEIFFUDCTAE-DNFKCEGXSA-N. The full InChI is InChI=1S/C26H28N2O3S/c1-15(2)13-28-14-23(20-6-4-5-7-22(20)25(28)29)31-18-9-11-19-17(12-18)8-10-21(19)24-16(3)27-26(30)32-24/h4-7,9,11-12,15,21,23-24H,3,8,10,13-14H2,1-2H3,(H,27,30)/t21-,23?,24?/m1/s1.

What are the key properties of 4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one?

4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one has a molecular weight of 448.59 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methylidene-5-[(1R)-5-[[2-(2-methylpropyl)-1-oxo-3,4-dihydroisoquinolin-4-yl]oxy]-2,3-dihydro-1H-inden-1-yl]-1,3-thiazolidin-2-one is sourced from PubChem (CID 58565946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).