2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

C23H28N4O5S2 — CID 43863617

About 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid

2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 43863617) has the molecular formula C23H28N4O5S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• PubChem CID: 43863617
• Molecular Formula: C23H28N4O5S2
• Molecular Weight: 504.63 g/mol
• Exact Mass: 504.15
• IUPAC Name: 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• SMILES: CCCN1C(=O)/C(=C\c2ccc(OC(CC)C(=O)O)c(OCC)c2)S/C1=N/c1nnc(CC)s1
• InChI: InChI=1S/C23H28N4O5S2/c1-5-11-27-20(28)18(33-23(27)24-22-26-25-19(7-3)34-22)13-14-9-10-16(17(12-14)31-8-4)32-15(6-2)21(29)30/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,29,30)/b18-13+,24-23+
• InChIKey: MGZQLNHSFRDQQA-JDDNRGDESA-N
• XLogP: 4.76
• TPSA: 114.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.63
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

The IUPAC name of 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 43863617) is 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid.

What is the SMILES notation for 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

The canonical SMILES for 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is CCCN1C(=O)/C(=C\c2ccc(OC(CC)C(=O)O)c(OCC)c2)S/C1=N/c1nnc(CC)s1.

What is the InChIKey of 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

The InChIKey is MGZQLNHSFRDQQA-JDDNRGDESA-N. The full InChI is InChI=1S/C23H28N4O5S2/c1-5-11-27-20(28)18(33-23(27)24-22-26-25-19(7-3)34-22)13-14-9-10-16(17(12-14)31-8-4)32-15(6-2)21(29)30/h9-10,12-13,15H,5-8,11H2,1-4H3,(H,29,30)/b18-13+,24-23+.

What are the key properties of 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid?

2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 504.63 g/mol, XLogP of 4.76, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(E)-[(2E)-2-[(5-ethyl-1,3,4-thiadiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43863617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).