methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate

C25H24N4O8S — CID 172926527

About methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate

methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate (PubChem CID 172926527) has the molecular formula C25H24N4O8S and a molecular weight of 540.55 g/mol. Its IUPAC name is methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
• PubChem CID: 172926527
• Molecular Formula: C25H24N4O8S
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.13
• IUPAC Name: methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate
• SMILES: CCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)ccc1OCC(=O)Nc1ccccc1C(=O)OC
• InChI: InChI=1S/C25H24N4O8S/c1-4-36-19-11-15(13-26-29-25-28-23(32)20(38-25)12-22(31)34-2)9-10-18(19)37-14-21(30)27-17-8-6-5-7-16(17)24(33)35-3/h5-13H,4,14H2,1-3H3,(H,27,30)(H,28,29,32)/b20-12+,26-13?
• InChIKey: YXEATFXYPUIRBS-QRGXSCNXSA-N
• XLogP: 2.50
• TPSA: 153.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?

The IUPAC name of methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate (CID 172926527) is methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate.

What is the SMILES notation for methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?

The canonical SMILES for methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate is CCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)ccc1OCC(=O)Nc1ccccc1C(=O)OC.

What is the InChIKey of methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?

The InChIKey is YXEATFXYPUIRBS-QRGXSCNXSA-N. The full InChI is InChI=1S/C25H24N4O8S/c1-4-36-19-11-15(13-26-29-25-28-23(32)20(38-25)12-22(31)34-2)9-10-18(19)37-14-21(30)27-17-8-6-5-7-16(17)24(33)35-3/h5-13H,4,14H2,1-3H3,(H,27,30)(H,28,29,32)/b20-12+,26-13?.

What are the key properties of methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate?

methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate has a molecular weight of 540.55 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[2-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]acetyl]amino]benzoate is sourced from PubChem (CID 172926527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).