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

C26H19ClN2O5S — CID 126398157

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

methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (PubChem CID 126398157) has the molecular formula C26H19ClN2O5S and a molecular weight of 506.97 g/mol. Its IUPAC name is methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
• PubChem CID: 126398157
• Molecular Formula: C26H19ClN2O5S
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.07
• IUPAC Name: methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate
• SMILES: COC(=O)c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)o1
• InChI: InChI=1S/C26H19ClN2O5S/c1-33-25(31)22-11-10-19(34-22)15-28-14-17(20-4-2-3-5-21(20)28)12-23-24(30)29(26(32)35-23)13-16-6-8-18(27)9-7-16/h2-12,14H,13,15H2,1H3/b23-12-
• InChIKey: RIVYBIXKLJOBHK-FMCGGJTJSA-N
• XLogP: 5.96
• TPSA: 81.75 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	5.96
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)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate (CID 126398157) is methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate.

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

The canonical SMILES for methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)o1.

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

The InChIKey is RIVYBIXKLJOBHK-FMCGGJTJSA-N. The full InChI is InChI=1S/C26H19ClN2O5S/c1-33-25(31)22-11-10-19(34-22)15-28-14-17(20-4-2-3-5-21(20)28)12-23-24(30)29(26(32)35-23)13-16-6-8-18(27)9-7-16/h2-12,14H,13,15H2,1H3/b23-12-.

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

methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate has a molecular weight of 506.97 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 126398157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).