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

C27H23N3O8S2 — CID 126279850

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

[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 126279850) has the molecular formula C27H23N3O8S2 and a molecular weight of 581.63 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
• PubChem CID: 126279850
• Molecular Formula: C27H23N3O8S2
• Molecular Weight: 581.63 g/mol
• Exact Mass: 581.09
• IUPAC Name: [4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
• SMILES: Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)C2=O)c1
• InChI: InChI=1S/C27H23N3O8S2/c1-16-10-17(2)12-20(11-16)28-25(31)15-29-26(32)24(39-27(29)33)13-19-5-7-21(8-6-19)38-40(36,37)22-9-4-18(3)23(14-22)30(34)35/h4-14H,15H2,1-3H3,(H,28,31)/b24-13-
• InChIKey: LAYDERVGIORIEO-CFRMEGHHSA-N
• XLogP: 4.96
• TPSA: 152.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.63
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate?

The IUPAC name of [4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate (CID 126279850) is [4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate.

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

The canonical SMILES for [4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate is Cc1cc(C)cc(NC(=O)CN2C(=O)S/C(=C\c3ccc(OS(=O)(=O)c4ccc(C)c([N+](=O)[O-])c4)cc3)C2=O)c1.

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

The InChIKey is LAYDERVGIORIEO-CFRMEGHHSA-N. The full InChI is InChI=1S/C27H23N3O8S2/c1-16-10-17(2)12-20(11-16)28-25(31)15-29-26(32)24(39-27(29)33)13-19-5-7-21(8-6-19)38-40(36,37)22-9-4-18(3)23(14-22)30(34)35/h4-14H,15H2,1-3H3,(H,28,31)/b24-13-.

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

[4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 581.63 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[2-(3,5-dimethylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 126279850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).