N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C26H22FN3O5S — CID 137051023

About N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 137051023) has the molecular formula C26H22FN3O5S and a molecular weight of 507.54 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 137051023
• Molecular Formula: C26H22FN3O5S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.13
• IUPAC Name: N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)S2)cc1
• InChI: InChI=1S/C26H22FN3O5S/c1-33-20-10-8-19(9-11-20)29-26-30-25(32)23(36-26)14-16-3-12-21(22(13-16)34-2)35-15-24(31)28-18-6-4-17(27)5-7-18/h3-14H,15H2,1-2H3,(H,28,31)(H,29,30,32)/b23-14+
• InChIKey: VHRXXQJBCQKUNK-OEAKJJBVSA-N
• XLogP: 4.75
• TPSA: 98.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 137051023) is N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COc1ccc(/N=C2/NC(=O)/C(=C\c3ccc(OCC(=O)Nc4ccc(F)cc4)c(OC)c3)S2)cc1.

What is the InChIKey of N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is VHRXXQJBCQKUNK-OEAKJJBVSA-N. The full InChI is InChI=1S/C26H22FN3O5S/c1-33-20-10-8-19(9-11-20)29-26-30-25(32)23(36-26)14-16-3-12-21(22(13-16)34-2)35-15-24(31)28-18-6-4-17(27)5-7-18/h3-14H,15H2,1-2H3,(H,28,31)(H,29,30,32)/b23-14+.

What are the key properties of N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 507.54 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 137051023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).