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

C28H24BrN3O3S — CID 18875661

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

(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide (PubChem CID 18875661) has the molecular formula C28H24BrN3O3S and a molecular weight of 562.49 g/mol. Its IUPAC name is (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide
• PubChem CID: 18875661
• Molecular Formula: C28H24BrN3O3S
• Molecular Weight: 562.49 g/mol
• Exact Mass: 561.07
• IUPAC Name: (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide
• SMILES: CCOc1ccc(N2C(=O)C(Cc3ccc(Br)cc3)S/C2=C(/C#N)C(=O)Nc2ccccc2C)cc1
• InChI: InChI=1S/C28H24BrN3O3S/c1-3-35-22-14-12-21(13-15-22)32-27(34)25(16-19-8-10-20(29)11-9-19)36-28(32)23(17-30)26(33)31-24-7-5-4-6-18(24)2/h4-15,25H,3,16H2,1-2H3,(H,31,33)/b28-23-
• InChIKey: ZCPPMFSJFSUVJZ-NFFVHWSESA-N
• XLogP: 6.22
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.49
LogP ≤ 5	6.22
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-[(4-bromophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide?

The IUPAC name of (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide (CID 18875661) is (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide is CCOc1ccc(N2C(=O)C(Cc3ccc(Br)cc3)S/C2=C(/C#N)C(=O)Nc2ccccc2C)cc1.

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

The InChIKey is ZCPPMFSJFSUVJZ-NFFVHWSESA-N. The full InChI is InChI=1S/C28H24BrN3O3S/c1-3-35-22-14-12-21(13-15-22)32-27(34)25(16-19-8-10-20(29)11-9-19)36-28(32)23(17-30)26(33)31-24-7-5-4-6-18(24)2/h4-15,25H,3,16H2,1-2H3,(H,31,33)/b28-23-.

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

(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide has a molecular weight of 562.49 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-ethoxyphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 18875661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).