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

C28H21ClN4O4S — CID 126227645

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

2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (PubChem CID 126227645) has the molecular formula C28H21ClN4O4S and a molecular weight of 545.02 g/mol. Its IUPAC name is 2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
• PubChem CID: 126227645
• Molecular Formula: C28H21ClN4O4S
• Molecular Weight: 545.02 g/mol
• Exact Mass: 544.10
• IUPAC Name: 2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide
• SMILES: O=C(Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21)Nc1ccccc1
• InChI: InChI=1S/C28H21ClN4O4S/c29-21-11-5-6-12-22(21)31-26(35)17-33-27(36)24(38-28(33)37)14-18-15-32(23-13-7-4-10-20(18)23)16-25(34)30-19-8-2-1-3-9-19/h1-15H,16-17H2,(H,30,34)(H,31,35)/b24-14+
• InChIKey: QKWXBDUAXGOFAC-ZVHZXABRSA-N
• XLogP: 5.61
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.02
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
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 2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide?

The IUPAC name of 2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide (CID 126227645) is 2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide.

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

The canonical SMILES for 2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is O=C(Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21)Nc1ccccc1.

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

The InChIKey is QKWXBDUAXGOFAC-ZVHZXABRSA-N. The full InChI is InChI=1S/C28H21ClN4O4S/c29-21-11-5-6-12-22(21)31-26(35)17-33-27(36)24(38-28(33)37)14-18-15-32(23-13-7-4-10-20(18)23)16-25(34)30-19-8-2-1-3-9-19/h1-15H,16-17H2,(H,30,34)(H,31,35)/b24-14+.

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

2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide has a molecular weight of 545.02 g/mol, XLogP of 5.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-phenylacetamide is sourced from PubChem (CID 126227645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).