5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione

C23H21N3O5S2 — CID 4897672

About 5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione

5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 4897672) has the molecular formula C23H21N3O5S2 and a molecular weight of 483.57 g/mol. Its IUPAC name is 5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 4897672
• Molecular Formula: C23H21N3O5S2
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.09
• IUPAC Name: 5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: CN(CCN1C(=O)SC(=Cc2ccccc2)C1=O)CCN1C(=O)SC(=Cc2ccco2)C1=O
• InChI: InChI=1S/C23H21N3O5S2/c1-24(10-12-26-21(28)19(33-23(26)30)15-17-8-5-13-31-17)9-11-25-20(27)18(32-22(25)29)14-16-6-3-2-4-7-16/h2-8,13-15H,9-12H2,1H3
• InChIKey: IETXJOKNIUYFFC-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 91.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione (CID 4897672) is 5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione is CN(CCN1C(=O)SC(=Cc2ccccc2)C1=O)CCN1C(=O)SC(=Cc2ccco2)C1=O.

What is the InChIKey of 5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is IETXJOKNIUYFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5S2/c1-24(10-12-26-21(28)19(33-23(26)30)15-17-8-5-13-31-17)9-11-25-20(27)18(32-22(25)29)14-16-6-3-2-4-7-16/h2-8,13-15H,9-12H2,1H3.

What are the key properties of 5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione?

5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 483.57 g/mol, XLogP of 3.98, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-benzylidene-3-[2-[2-[5-(furan-2-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl-methylamino]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 4897672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).