N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

C27H24FN3O4S — CID 6254716

About N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide

N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (PubChem CID 6254716) has the molecular formula C27H24FN3O4S and a molecular weight of 505.57 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

Molecular Properties

• Compound Name: N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• PubChem CID: 6254716
• Molecular Formula: C27H24FN3O4S
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.15
• IUPAC Name: N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide
• SMILES: COCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)S/C1=N/c1ccccc1
• InChI: InChI=1S/C27H24FN3O4S/c1-34-16-15-31-26(33)24(36-27(31)30-21-5-3-2-4-6-21)17-19-7-13-23(14-8-19)35-18-25(32)29-22-11-9-20(28)10-12-22/h2-14,17H,15-16,18H2,1H3,(H,29,32)/b24-17-,30-27+
• InChIKey: XFKDFZDYZFFQOX-UZOPNJRISA-N
• XLogP: 5.09
• TPSA: 80.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The IUPAC name of N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide (CID 6254716) is N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide.

What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The canonical SMILES for N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is COCCN1C(=O)/C(=C/c2ccc(OCC(=O)Nc3ccc(F)cc3)cc2)S/C1=N/c1ccccc1.

What is the InChIKey of N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

The InChIKey is XFKDFZDYZFFQOX-UZOPNJRISA-N. The full InChI is InChI=1S/C27H24FN3O4S/c1-34-16-15-31-26(33)24(36-27(31)30-21-5-3-2-4-6-21)17-19-7-13-23(14-8-19)35-18-25(32)29-22-11-9-20(28)10-12-22/h2-14,17H,15-16,18H2,1H3,(H,29,32)/b24-17-,30-27+.

What are the key properties of N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide?

N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide has a molecular weight of 505.57 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-fluorophenyl)-2-[4-[(Z)-[3-(2-methoxyethyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]acetamide is sourced from PubChem (CID 6254716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).