3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H22N2O3S — CID 71955988

About 3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71955988) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is 3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 71955988
• Molecular Formula: C27H22N2O3S
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.14
• IUPAC Name: 3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(c1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1)N1CCc2ccccc2C1
• InChI: InChI=1S/C27H22N2O3S/c30-25(28-15-14-21-8-4-5-9-23(21)18-28)22-12-10-19(11-13-22)16-24-26(31)29(27(32)33-24)17-20-6-2-1-3-7-20/h1-13,16H,14-15,17-18H2
• InChIKey: YHAQXORRBXZPHP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 57.69 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 71955988) is 3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(c1ccc(C=C2SC(=O)N(Cc3ccccc3)C2=O)cc1)N1CCc2ccccc2C1.

What is the InChIKey of 3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is YHAQXORRBXZPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O3S/c30-25(28-15-14-21-8-4-5-9-23(21)18-28)22-12-10-19(11-13-22)16-24-26(31)29(27(32)33-24)17-20-6-2-1-3-7-20/h1-13,16H,14-15,17-18H2.

What are the key properties of 3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 454.55 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-5-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71955988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).