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

C23H27N3O5S2 — CID 43863611

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

2-[2-ethoxy-4-[(E)-[(2E)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (PubChem CID 43863611) has the molecular formula C23H27N3O5S2 and a molecular weight of 489.62 g/mol. Its IUPAC name is 2-[2-ethoxy-4-[(E)-[(2E)-2-[(4-methyl-1,3-thiazol-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-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid
• PubChem CID: 43863611
• Molecular Formula: C23H27N3O5S2
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.14
• IUPAC Name: 2-[2-ethoxy-4-[(E)-[(2E)-2-[(4-methyl-1,3-thiazol-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/c1nc(C)cs1
• InChI: InChI=1S/C23H27N3O5S2/c1-5-10-26-20(27)19(33-23(26)25-22-24-14(4)13-32-22)12-15-8-9-17(18(11-15)30-7-3)31-16(6-2)21(28)29/h8-9,11-13,16H,5-7,10H2,1-4H3,(H,28,29)/b19-12+,25-23+
• InChIKey: ACDJNIRZZHEETK-VTNZUCANSA-N
• XLogP: 5.11
• TPSA: 101.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[(4-methyl-1,3-thiazol-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-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid (CID 43863611) is 2-[2-ethoxy-4-[(E)-[(2E)-2-[(4-methyl-1,3-thiazol-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-[(4-methyl-1,3-thiazol-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-[(4-methyl-1,3-thiazol-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/c1nc(C)cs1.

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

The InChIKey is ACDJNIRZZHEETK-VTNZUCANSA-N. The full InChI is InChI=1S/C23H27N3O5S2/c1-5-10-26-20(27)19(33-23(26)25-22-24-14(4)13-32-22)12-15-8-9-17(18(11-15)30-7-3)31-16(6-2)21(28)29/h8-9,11-13,16H,5-7,10H2,1-4H3,(H,28,29)/b19-12+,25-23+.

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

2-[2-ethoxy-4-[(E)-[(2E)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid has a molecular weight of 489.62 g/mol, XLogP of 5.11, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-ethoxy-4-[(E)-[(2E)-2-[(4-methyl-1,3-thiazol-2-yl)imino]-4-oxo-3-propyl-1,3-thiazolidin-5-ylidene]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 43863611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).