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

C27H18ClN3O2S — CID 126146311

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

4-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 126146311) has the molecular formula C27H18ClN3O2S and a molecular weight of 483.98 g/mol. Its IUPAC name is 4-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
• PubChem CID: 126146311
• Molecular Formula: C27H18ClN3O2S
• Molecular Weight: 483.98 g/mol
• Exact Mass: 483.08
• IUPAC Name: 4-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C27H18ClN3O2S/c28-22-11-9-20(10-12-22)16-31-26(32)25(34-27(31)33)13-21-17-30(24-4-2-1-3-23(21)24)15-19-7-5-18(14-29)6-8-19/h1-13,17H,15-16H2/b25-13-
• InChIKey: CKQWOGZBMDUWLK-MXAYSNPKSA-N
• XLogP: 6.45
• TPSA: 66.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.98
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 4-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (CID 126146311) is 4-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

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

The canonical SMILES for 4-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(Cc4ccc(Cl)cc4)C3=O)c3ccccc32)cc1.

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

The InChIKey is CKQWOGZBMDUWLK-MXAYSNPKSA-N. The full InChI is InChI=1S/C27H18ClN3O2S/c28-22-11-9-20(10-12-22)16-31-26(32)25(34-27(31)33)13-21-17-30(24-4-2-1-3-23(21)24)15-19-7-5-18(14-29)6-8-19/h1-13,17H,15-16H2/b25-13-.

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

4-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 483.98 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(Z)-[3-[(4-chlorophenyl)methyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126146311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).