2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid

C18H19N3O8S — CID 172925853

About 2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid

2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid (PubChem CID 172925853) has the molecular formula C18H19N3O8S and a molecular weight of 437.43 g/mol. Its IUPAC name is 2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid
• PubChem CID: 172925853
• Molecular Formula: C18H19N3O8S
• Molecular Weight: 437.43 g/mol
• Exact Mass: 437.09
• IUPAC Name: 2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid
• SMILES: COC(=O)/C=C1/S/C(=N\N=Cc2cc(OC)c(OC(C)C(=O)O)c(OC)c2)NC1=O
• InChI: InChI=1S/C18H19N3O8S/c1-9(17(24)25)29-15-11(26-2)5-10(6-12(15)27-3)8-19-21-18-20-16(23)13(30-18)7-14(22)28-4/h5-9H,1-4H3,(H,24,25)(H,20,21,23)/b13-7+,19-8?
• InChIKey: ABZVJHTYLXHCPS-YUETYWHYSA-N
• XLogP: 1.17
• TPSA: 145.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.43
LogP ≤ 5	1.17
H-Bond Donors ≤ 5	2
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 2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid?

The IUPAC name of 2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid (CID 172925853) is 2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid.

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

The canonical SMILES for 2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid is COC(=O)/C=C1/S/C(=N\N=Cc2cc(OC)c(OC(C)C(=O)O)c(OC)c2)NC1=O.

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

The InChIKey is ABZVJHTYLXHCPS-YUETYWHYSA-N. The full InChI is InChI=1S/C18H19N3O8S/c1-9(17(24)25)29-15-11(26-2)5-10(6-12(15)27-3)8-19-21-18-20-16(23)13(30-18)7-14(22)28-4/h5-9H,1-4H3,(H,24,25)(H,20,21,23)/b13-7+,19-8?.

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

2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid has a molecular weight of 437.43 g/mol, XLogP of 1.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dimethoxy-4-[[(Z)-[(5E)-5-(2-methoxy-2-oxoethylidene)-4-oxo-1,3-thiazolidin-2-ylidene]hydrazinylidene]methyl]phenoxy]propanoic acid is sourced from PubChem (CID 172925853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).