[4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate

C25H17F2N3O9S2 — CID 126262297

About [4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate

[4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (PubChem CID 126262297) has the molecular formula C25H17F2N3O9S2 and a molecular weight of 605.55 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
• PubChem CID: 126262297
• Molecular Formula: C25H17F2N3O9S2
• Molecular Weight: 605.55 g/mol
• Exact Mass: 605.04
• IUPAC Name: [4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C25H17F2N3O9S2/c1-38-20-10-14(6-9-19(20)39-41(36,37)22-5-3-2-4-18(22)30(34)35)11-21-24(32)29(25(33)40-21)13-23(31)28-17-8-7-15(26)12-16(17)27/h2-12H,13H2,1H3,(H,28,31)/b21-11-
• InChIKey: OAGZIZICODNBBP-NHDPSOOVSA-N
• XLogP: 4.32
• TPSA: 162.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.55
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?

The IUPAC name of [4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate (CID 126262297) is [4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate.

What is the SMILES notation for [4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?

The canonical SMILES for [4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(F)cc3F)C2=O)ccc1OS(=O)(=O)c1ccccc1[N+](=O)[O-].

What is the InChIKey of [4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?

The InChIKey is OAGZIZICODNBBP-NHDPSOOVSA-N. The full InChI is InChI=1S/C25H17F2N3O9S2/c1-38-20-10-14(6-9-19(20)39-41(36,37)22-5-3-2-4-18(22)30(34)35)11-21-24(32)29(25(33)40-21)13-23(31)28-17-8-7-15(26)12-16(17)27/h2-12H,13H2,1H3,(H,28,31)/b21-11-.

What are the key properties of [4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate?

[4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate has a molecular weight of 605.55 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[2-(2,4-difluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenyl] 2-nitrobenzenesulfonate is sourced from PubChem (CID 126262297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).