(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C27H27N3O6S — CID 126278855

About (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 126278855) has the molecular formula C27H27N3O6S and a molecular weight of 521.60 g/mol. Its IUPAC name is (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 126278855
• Molecular Formula: C27H27N3O6S
• Molecular Weight: 521.60 g/mol
• Exact Mass: 521.16
• IUPAC Name: (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1)N1CCOCC1
• InChI: InChI=1S/C27H27N3O6S/c31-24(29-10-9-20-3-1-2-4-21(20)16-29)17-30-26(33)23(37-27(30)34)15-19-5-7-22(8-6-19)36-18-25(32)28-11-13-35-14-12-28/h1-8,15H,9-14,16-18H2/b23-15+
• InChIKey: ODSLWKSVUYGEMU-HZHRSRAPSA-N
• XLogP: 2.55
• TPSA: 96.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.60
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 126278855) is (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is O=C(COc1ccc(/C=C2/SC(=O)N(CC(=O)N3CCc4ccccc4C3)C2=O)cc1)N1CCOCC1.

What is the InChIKey of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is ODSLWKSVUYGEMU-HZHRSRAPSA-N. The full InChI is InChI=1S/C27H27N3O6S/c31-24(29-10-9-20-3-1-2-4-21(20)16-29)17-30-26(33)23(37-27(30)34)15-19-5-7-22(8-6-19)36-18-25(32)28-11-13-35-14-12-28/h1-8,15H,9-14,16-18H2/b23-15+.

What are the key properties of (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 521.60 g/mol, XLogP of 2.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126278855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).