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

C28H18ClN3O3S — CID 126149466

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

4-[[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (PubChem CID 126149466) has the molecular formula C28H18ClN3O3S and a molecular weight of 511.99 g/mol. Its IUPAC name is 4-[[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
• PubChem CID: 126149466
• Molecular Formula: C28H18ClN3O3S
• Molecular Weight: 511.99 g/mol
• Exact Mass: 511.08
• IUPAC Name: 4-[[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile
• SMILES: N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1
• InChI: InChI=1S/C28H18ClN3O3S/c29-22-11-9-20(10-12-22)25(33)17-32-27(34)26(36-28(32)35)13-21-16-31(24-4-2-1-3-23(21)24)15-19-7-5-18(14-30)6-8-19/h1-13,16H,15,17H2/b26-13-
• InChIKey: ZLBTYLIPFLLQIF-ZMFRSBBQSA-N
• XLogP: 6.13
• TPSA: 83.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.99
LogP ≤ 5	6.13
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 4-[[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile (CID 126149466) is 4-[[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile.

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

The canonical SMILES for 4-[[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is N#Cc1ccc(Cn2cc(/C=C3\SC(=O)N(CC(=O)c4ccc(Cl)cc4)C3=O)c3ccccc32)cc1.

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

The InChIKey is ZLBTYLIPFLLQIF-ZMFRSBBQSA-N. The full InChI is InChI=1S/C28H18ClN3O3S/c29-22-11-9-20(10-12-22)25(33)17-32-27(34)26(36-28(32)35)13-21-16-31(24-4-2-1-3-23(21)24)15-19-7-5-18(14-30)6-8-19/h1-13,16H,15,17H2/b26-13-.

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

4-[[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile has a molecular weight of 511.99 g/mol, XLogP of 6.13, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(Z)-[3-[2-(4-chlorophenyl)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 126149466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).