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

C29H27N3O8S2 — CID 126153557

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

[2-methoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 126153557) has the molecular formula C29H27N3O8S2 and a molecular weight of 609.68 g/mol. Its IUPAC name is [2-methoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-methoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
• PubChem CID: 126153557
• Molecular Formula: C29H27N3O8S2
• Molecular Weight: 609.68 g/mol
• Exact Mass: 609.12
• IUPAC Name: [2-methoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate
• SMILES: COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C29H27N3O8S2/c1-38-25-17-20(7-12-24(25)40-42(36,37)23-5-3-2-4-6-23)18-26-28(34)32(29(35)41-26)19-27(33)30-21-8-10-22(11-9-21)31-13-15-39-16-14-31/h2-12,17-18H,13-16,19H2,1H3,(H,30,33)/b26-18-
• InChIKey: XYEDFIGQYANBQZ-ITYLOYPMSA-N
• XLogP: 3.97
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.68
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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 [2-methoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate?

The IUPAC name of [2-methoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate (CID 126153557) is [2-methoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate.

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

The canonical SMILES for [2-methoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate is COc1cc(/C=C2\SC(=O)N(CC(=O)Nc3ccc(N4CCOCC4)cc3)C2=O)ccc1OS(=O)(=O)c1ccccc1.

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

The InChIKey is XYEDFIGQYANBQZ-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H27N3O8S2/c1-38-25-17-20(7-12-24(25)40-42(36,37)23-5-3-2-4-6-23)18-26-28(34)32(29(35)41-26)19-27(33)30-21-8-10-22(11-9-21)31-13-15-39-16-14-31/h2-12,17-18H,13-16,19H2,1H3,(H,30,33)/b26-18-.

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

[2-methoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 609.68 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methoxy-4-[(Z)-[3-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 126153557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).