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

C28H20ClFN4O4S — CID 126247431

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

2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 126247431) has the molecular formula C28H20ClFN4O4S and a molecular weight of 563.01 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-(4-fluorophenyl)acetamide.

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-(4-fluorophenyl)acetamide
• PubChem CID: 126247431
• Molecular Formula: C28H20ClFN4O4S
• Molecular Weight: 563.01 g/mol
• Exact Mass: 562.09
• IUPAC Name: 2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21)Nc1ccc(F)cc1
• InChI: InChI=1S/C28H20ClFN4O4S/c29-21-6-2-3-7-22(21)32-26(36)16-34-27(37)24(39-28(34)38)13-17-14-33(23-8-4-1-5-20(17)23)15-25(35)31-19-11-9-18(30)10-12-19/h1-14H,15-16H2,(H,31,35)(H,32,36)/b24-13+
• InChIKey: SJNPTOAFZMSKEK-ZMOGYAJESA-N
• XLogP: 5.75
• TPSA: 100.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.01
LogP ≤ 5	5.75
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-(4-fluorophenyl)acetamide?

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-(4-fluorophenyl)acetamide (CID 126247431) is 2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide.

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-(4-fluorophenyl)acetamide?

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-(4-fluorophenyl)acetamide is O=C(Cn1cc(/C=C2/SC(=O)N(CC(=O)Nc3ccccc3Cl)C2=O)c2ccccc21)Nc1ccc(F)cc1.

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-(4-fluorophenyl)acetamide?

The InChIKey is SJNPTOAFZMSKEK-ZMOGYAJESA-N. The full InChI is InChI=1S/C28H20ClFN4O4S/c29-21-6-2-3-7-22(21)32-26(36)16-34-27(37)24(39-28(34)38)13-17-14-33(23-8-4-1-5-20(17)23)15-25(35)31-19-11-9-18(30)10-12-19/h1-14H,15-16H2,(H,31,35)(H,32,36)/b24-13+.

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-(4-fluorophenyl)acetamide?

2-[3-[(E)-[3-[2-(2-chloroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]indol-1-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 563.01 g/mol, XLogP of 5.75, 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-(4-fluorophenyl)acetamide is sourced from PubChem (CID 126247431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).