methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate

C19H20BrN3O7S — CID 172926511

About methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate

methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate (PubChem CID 172926511) has the molecular formula C19H20BrN3O7S and a molecular weight of 514.35 g/mol. Its IUPAC name is methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate.

Molecular Properties

• Compound Name: methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate
• PubChem CID: 172926511
• Molecular Formula: C19H20BrN3O7S
• Molecular Weight: 514.35 g/mol
• Exact Mass: 513.02
• IUPAC Name: methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate
• SMILES: CCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc(Br)c1OC(C)C(=O)OC
• InChI: InChI=1S/C19H20BrN3O7S/c1-5-29-13-7-11(6-12(20)16(13)30-10(2)18(26)28-4)9-21-23-19-22-17(25)14(31-19)8-15(24)27-3/h6-10H,5H2,1-4H3,(H,22,23,25)/b14-8+,21-9?
• InChIKey: MOFDFYOWVDYSFW-AFVLGWRRSA-N
• XLogP: 2.40
• TPSA: 124.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.35
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate?

The IUPAC name of methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate (CID 172926511) is methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate.

What is the SMILES notation for methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate?

The canonical SMILES for methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate is CCOc1cc(C=N/N=C2/NC(=O)/C(=C\C(=O)OC)S2)cc(Br)c1OC(C)C(=O)OC.

What is the InChIKey of methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate?

The InChIKey is MOFDFYOWVDYSFW-AFVLGWRRSA-N. The full InChI is InChI=1S/C19H20BrN3O7S/c1-5-29-13-7-11(6-12(20)16(13)30-10(2)18(26)28-4)9-21-23-19-22-17(25)14(31-19)8-15(24)27-3/h6-10H,5H2,1-4H3,(H,22,23,25)/b14-8+,21-9?.

What are the key properties of methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate?

methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate has a molecular weight of 514.35 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-bromo-6-ethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoate is sourced from PubChem (CID 172926511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).