2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide

C36H26ClFN4O4S — CID 19246717

About 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide

2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (PubChem CID 19246717) has the molecular formula C36H26ClFN4O4S and a molecular weight of 665.15 g/mol. Its IUPAC name is 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• PubChem CID: 19246717
• Molecular Formula: C36H26ClFN4O4S
• Molecular Weight: 665.15 g/mol
• Exact Mass: 664.13
• IUPAC Name: 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide
• SMILES: O=C(COc1ccc(Cl)cc1/C=C1\S/C(=N/N=C\c2ccc(-c3ccccc3)cc2)N(Cc2ccco2)C1=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C36H26ClFN4O4S/c37-28-12-17-32(46-23-34(43)40-30-15-13-29(38)14-16-30)27(19-28)20-33-35(44)42(22-31-7-4-18-45-31)36(47-33)41-39-21-24-8-10-26(11-9-24)25-5-2-1-3-6-25/h1-21H,22-23H2,(H,40,43)/b33-20-,39-21-,41-36+
• InChIKey: YLDQWILYVOFMPE-IJMGYKIUSA-N
• XLogP: 8.26
• TPSA: 96.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.15
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The IUPAC name of 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide (CID 19246717) is 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide.

What is the SMILES notation for 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The canonical SMILES for 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is O=C(COc1ccc(Cl)cc1/C=C1\S/C(=N/N=C\c2ccc(-c3ccccc3)cc2)N(Cc2ccco2)C1=O)Nc1ccc(F)cc1.

What is the InChIKey of 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

The InChIKey is YLDQWILYVOFMPE-IJMGYKIUSA-N. The full InChI is InChI=1S/C36H26ClFN4O4S/c37-28-12-17-32(46-23-34(43)40-30-15-13-29(38)14-16-30)27(19-28)20-33-35(44)42(22-31-7-4-18-45-31)36(47-33)41-39-21-24-8-10-26(11-9-24)25-5-2-1-3-6-25/h1-21H,22-23H2,(H,40,43)/b33-20-,39-21-,41-36+.

What are the key properties of 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide?

2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 665.15 g/mol, XLogP of 8.26, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-chloro-2-[(Z)-[(2E)-3-(furan-2-ylmethyl)-4-oxo-2-[(Z)-(4-phenylphenyl)methylidenehydrazinylidene]-1,3-thiazolidin-5-ylidene]methyl]phenoxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 19246717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).