(2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide

C27H22FN3O3S — CID 18875742

About (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide

(2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide (PubChem CID 18875742) has the molecular formula C27H22FN3O3S and a molecular weight of 487.56 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
• PubChem CID: 18875742
• Molecular Formula: C27H22FN3O3S
• Molecular Weight: 487.56 g/mol
• Exact Mass: 487.14
• IUPAC Name: (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)Nc2cccc(C)c2)cc1
• InChI: InChI=1S/C27H22FN3O3S/c1-17-4-3-5-20(14-17)30-25(32)23(16-29)27-31(21-10-12-22(34-2)13-11-21)26(33)24(35-27)15-18-6-8-19(28)9-7-18/h3-14,24H,15H2,1-2H3,(H,30,32)/b27-23-
• InChIKey: PORKMMHJAFTLPH-VYIQYICTSA-N
• XLogP: 5.21
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.56
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide (CID 18875742) is (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide is COc1ccc(N2C(=O)C(Cc3ccc(F)cc3)S/C2=C(/C#N)C(=O)Nc2cccc(C)c2)cc1.

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

The InChIKey is PORKMMHJAFTLPH-VYIQYICTSA-N. The full InChI is InChI=1S/C27H22FN3O3S/c1-17-4-3-5-20(14-17)30-25(32)23(16-29)27-31(21-10-12-22(34-2)13-11-21)26(33)24(35-27)15-18-6-8-19(28)9-7-18/h3-14,24H,15H2,1-2H3,(H,30,32)/b27-23-.

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

(2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide has a molecular weight of 487.56 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-cyano-2-[5-[(4-fluorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 18875742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).