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

C27H22ClN3O3S — CID 2130689

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

(2E)-N-(3-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 2130689) has the molecular formula C27H22ClN3O3S and a molecular weight of 504.01 g/mol. Its IUPAC name is (2E)-N-(3-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: (2E)-N-(3-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 2130689
• Molecular Formula: C27H22ClN3O3S
• Molecular Weight: 504.01 g/mol
• Exact Mass: 503.11
• IUPAC Name: (2E)-N-(3-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: COc1ccc(C[C@H]2S/C(=C(\C#N)C(=O)Nc3cccc(Cl)c3)N(c3ccccc3C)C2=O)cc1
• InChI: InChI=1S/C27H22ClN3O3S/c1-17-6-3-4-9-23(17)31-26(33)24(14-18-10-12-21(34-2)13-11-18)35-27(31)22(16-29)25(32)30-20-8-5-7-19(28)15-20/h3-13,15,24H,14H2,1-2H3,(H,30,32)/b27-22+/t24-/m1/s1
• InChIKey: ZEQDHPQAFAFMTJ-VECHRTTRSA-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 (2E)-N-(3-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of (2E)-N-(3-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 2130689) is (2E)-N-(3-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for (2E)-N-(3-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is COc1ccc(C[C@H]2S/C(=C(\C#N)C(=O)Nc3cccc(Cl)c3)N(c3ccccc3C)C2=O)cc1.

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

The InChIKey is ZEQDHPQAFAFMTJ-VECHRTTRSA-N. The full InChI is InChI=1S/C27H22ClN3O3S/c1-17-6-3-4-9-23(17)31-26(33)24(14-18-10-12-21(34-2)13-11-18)35-27(31)22(16-29)25(32)30-20-8-5-7-19(28)15-20/h3-13,15,24H,14H2,1-2H3,(H,30,32)/b27-22+/t24-/m1/s1.

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

(2E)-N-(3-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]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 (2E)-N-(3-chlorophenyl)-2-cyano-2-[(5R)-5-[(4-methoxyphenyl)methyl]-3-(2-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 2130689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).