2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide

C26H18ClN3O3S — CID 126220306

About 2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide

2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (PubChem CID 126220306) has the molecular formula C26H18ClN3O3S and a molecular weight of 487.97 g/mol. Its IUPAC name is 2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
• PubChem CID: 126220306
• Molecular Formula: C26H18ClN3O3S
• Molecular Weight: 487.97 g/mol
• Exact Mass: 487.08
• IUPAC Name: 2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
• SMILES: O=C(Cn1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1
• InChI: InChI=1S/C26H18ClN3O3S/c27-18-7-6-10-20(14-18)30-25(32)23(34-26(30)33)13-17-15-29(22-12-5-4-11-21(17)22)16-24(31)28-19-8-2-1-3-9-19/h1-15H,16H2,(H,28,31)/b23-13+
• InChIKey: RDJCNLNBOCXZMK-YDZHTSKRSA-N
• XLogP: 6.17
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.97
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	1
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 2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (CID 126220306) is 2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is O=C(Cn1cc(/C=C2/SC(=O)N(c3cccc(Cl)c3)C2=O)c2ccccc21)Nc1ccccc1.

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

The InChIKey is RDJCNLNBOCXZMK-YDZHTSKRSA-N. The full InChI is InChI=1S/C26H18ClN3O3S/c27-18-7-6-10-20(14-18)30-25(32)23(34-26(30)33)13-17-15-29(22-12-5-4-11-21(17)22)16-24(31)28-19-8-2-1-3-9-19/h1-15H,16H2,(H,28,31)/b23-13+.

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

2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide has a molecular weight of 487.97 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 126220306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).