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

C29H26N4O9S2 — CID 126201648

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

[4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate (PubChem CID 126201648) has the molecular formula C29H26N4O9S2 and a molecular weight of 638.68 g/mol. Its IUPAC name is [4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
• PubChem CID: 126201648
• Molecular Formula: C29H26N4O9S2
• Molecular Weight: 638.68 g/mol
• Exact Mass: 638.11
• IUPAC Name: [4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate
• SMILES: Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4N4CCOCC4)C3=O)cc2)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H26N4O9S2/c1-19-6-11-22(17-25(19)33(37)38)44(39,40)42-21-9-7-20(8-10-21)16-26-28(35)32(29(36)43-26)18-27(34)30-23-4-2-3-5-24(23)31-12-14-41-15-13-31/h2-11,16-17H,12-15,18H2,1H3,(H,30,34)/b26-16-
• InChIKey: PXJGNVWTCXUUPV-QQXSKIMKSA-N
• XLogP: 4.18
• TPSA: 165.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.68
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of [4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate (CID 126201648) is [4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-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-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate?

The canonical SMILES for [4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate is Cc1ccc(S(=O)(=O)Oc2ccc(/C=C3\SC(=O)N(CC(=O)Nc4ccccc4N4CCOCC4)C3=O)cc2)cc1[N+](=O)[O-].

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

The InChIKey is PXJGNVWTCXUUPV-QQXSKIMKSA-N. The full InChI is InChI=1S/C29H26N4O9S2/c1-19-6-11-22(17-25(19)33(37)38)44(39,40)42-21-9-7-20(8-10-21)16-26-28(35)32(29(36)43-26)18-27(34)30-23-4-2-3-5-24(23)31-12-14-41-15-13-31/h2-11,16-17H,12-15,18H2,1H3,(H,30,34)/b26-16-.

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

[4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate has a molecular weight of 638.68 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[3-[2-(2-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] 4-methyl-3-nitrobenzenesulfonate is sourced from PubChem (CID 126201648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).