methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate

C25H18N2O5S — CID 126395296

About methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate

methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126395296) has the molecular formula C25H18N2O5S and a molecular weight of 458.50 g/mol. Its IUPAC name is methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126395296
• Molecular Formula: C25H18N2O5S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.09
• IUPAC Name: methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(Cn2cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)c3ccccc32)o1
• InChI: InChI=1S/C25H18N2O5S/c1-31-24(29)21-12-11-18(32-21)15-26-14-16(19-9-5-6-10-20(19)26)13-22-23(28)27(25(30)33-22)17-7-3-2-4-8-17/h2-14H,15H2,1H3/b22-13-
• InChIKey: GUWATSWFHYVMPU-XKZIYDEJSA-N
• XLogP: 5.31
• TPSA: 81.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	5.31
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 methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126395296) is methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=C3\SC(=O)N(c4ccccc4)C3=O)c3ccccc32)o1.

What is the InChIKey of methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate?

The InChIKey is GUWATSWFHYVMPU-XKZIYDEJSA-N. The full InChI is InChI=1S/C25H18N2O5S/c1-31-24(29)21-12-11-18(32-21)15-26-14-16(19-9-5-6-10-20(19)26)13-22-23(28)27(25(30)33-22)17-7-3-2-4-8-17/h2-14H,15H2,1H3/b22-13-.

What are the key properties of methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate?

methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 458.50 g/mol, XLogP of 5.31, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3-[(Z)-(2,4-dioxo-3-phenyl-1,3-thiazolidin-5-ylidene)methyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126395296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).