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

C27H22ClN3O3S — CID 18875628

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

(2Z)-2-[5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide (PubChem CID 18875628) has the molecular formula C27H22ClN3O3S and a molecular weight of 504.01 g/mol. Its IUPAC name is (2Z)-2-[5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide
• PubChem CID: 18875628
• Molecular Formula: C27H22ClN3O3S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.11
• IUPAC Name: (2Z)-2-[5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide
• SMILES: COc1ccc(N2C(=O)C(Cc3ccccc3Cl)S/C2=C(/C#N)C(=O)Nc2ccccc2C)cc1
• InChI: InChI=1S/C27H22ClN3O3S/c1-17-7-3-6-10-23(17)30-25(32)21(16-29)27-31(19-11-13-20(34-2)14-12-19)26(33)24(35-27)15-18-8-4-5-9-22(18)28/h3-14,24H,15H2,1-2H3,(H,30,32)/b27-21-
• InChIKey: RRIDVJROXSHVRS-MEFGMAGPSA-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-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-[5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide (CID 18875628) is (2Z)-2-[5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-[5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide is COc1ccc(N2C(=O)C(Cc3ccccc3Cl)S/C2=C(/C#N)C(=O)Nc2ccccc2C)cc1.

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

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

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

(2Z)-2-[5-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-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-[(2-chlorophenyl)methyl]-3-(4-methoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 18875628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).