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

C27H22ClN3O3S — CID 18875744

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

(2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methylphenyl)acetamide (PubChem CID 18875744) has the molecular formula C27H22ClN3O3S and a molecular weight of 504.01 g/mol. Its IUPAC name is (2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methylphenyl)acetamide
• PubChem CID: 18875744
• Molecular Formula: C27H22ClN3O3S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.11
• IUPAC Name: (2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methylphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)C(Cc3cccc(Cl)c3)S/C2=C(/C#N)C(=O)Nc2cccc(C)c2)cc1
• InChI: InChI=1S/C27H22ClN3O3S/c1-17-5-3-8-20(13-17)30-25(32)23(16-29)27-31(21-9-11-22(34-2)12-10-21)26(33)24(35-27)15-18-6-4-7-19(28)14-18/h3-14,24H,15H2,1-2H3,(H,30,32)/b27-23-
• InChIKey: SYSWMADOUUUSKF-VYIQYICTSA-N
• XLogP: 5.72
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.01
LogP ≤ 5	5.72
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-[5-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methylphenyl)acetamide (CID 18875744) is (2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methylphenyl)acetamide is COc1ccc(N2C(=O)C(Cc3cccc(Cl)c3)S/C2=C(/C#N)C(=O)Nc2cccc(C)c2)cc1.

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

The InChIKey is SYSWMADOUUUSKF-VYIQYICTSA-N. The full InChI is InChI=1S/C27H22ClN3O3S/c1-17-5-3-8-20(13-17)30-25(32)23(16-29)27-31(21-9-11-22(34-2)12-10-21)26(33)24(35-27)15-18-6-4-7-19(28)14-18/h3-14,24H,15H2,1-2H3,(H,30,32)/b27-23-.

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

(2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methylphenyl)acetamide has a molecular weight of 504.01 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-[(3-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 18875744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).