methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

C25H21NO5S — CID 126133341

About methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate

methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (PubChem CID 126133341) has the molecular formula C25H21NO5S and a molecular weight of 447.51 g/mol. Its IUPAC name is methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

Molecular Properties

• Compound Name: methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• PubChem CID: 126133341
• Molecular Formula: C25H21NO5S
• Molecular Weight: 447.51 g/mol
• Exact Mass: 447.11
• IUPAC Name: methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate
• SMILES: COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)o1
• InChI: InChI=1S/C25H21NO5S/c1-30-24(28)20-12-6-5-11-19(20)21-14-13-18(31-21)16-22-23(27)26(25(29)32-22)15-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-14,16H,7,10,15H2,1H3/b22-16+
• InChIKey: CQSCUYKQECGHEO-CJLVFECKSA-N
• XLogP: 5.40
• TPSA: 76.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.51
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The IUPAC name of methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate (CID 126133341) is methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate.

What is the SMILES notation for methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The canonical SMILES for methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is COC(=O)c1ccccc1-c1ccc(/C=C2/SC(=O)N(CCCc3ccccc3)C2=O)o1.

What is the InChIKey of methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

The InChIKey is CQSCUYKQECGHEO-CJLVFECKSA-N. The full InChI is InChI=1S/C25H21NO5S/c1-30-24(28)20-12-6-5-11-19(20)21-14-13-18(31-21)16-22-23(27)26(25(29)32-22)15-7-10-17-8-3-2-4-9-17/h2-6,8-9,11-14,16H,7,10,15H2,1H3/b22-16+.

What are the key properties of methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate?

methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate has a molecular weight of 447.51 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[5-[(E)-[2,4-dioxo-3-(3-phenylpropyl)-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoate is sourced from PubChem (CID 126133341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).