(2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide

C26H21Cl2N3O3S — CID 18875243

About (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide

(2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (PubChem CID 18875243) has the molecular formula C26H21Cl2N3O3S and a molecular weight of 526.45 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 18875243
• Molecular Formula: C26H21Cl2N3O3S
• Molecular Weight: 526.45 g/mol
• Exact Mass: 525.07
• IUPAC Name: (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide
• SMILES: CCc1ccc(N2C(=O)C(Cc3ccc(Cl)cc3Cl)S/C2=C(/C#N)C(=O)NCc2ccco2)cc1
• InChI: InChI=1S/C26H21Cl2N3O3S/c1-2-16-5-9-19(10-6-16)31-25(33)23(12-17-7-8-18(27)13-22(17)28)35-26(31)21(14-29)24(32)30-15-20-4-3-11-34-20/h3-11,13,23H,2,12,15H2,1H3,(H,30,32)/b26-21-
• InChIKey: XVEMXUOTEJUEEN-QLYXXIJNSA-N
• XLogP: 5.89
• TPSA: 86.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.45
LogP ≤ 5	5.89
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-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide (CID 18875243) is (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is CCc1ccc(N2C(=O)C(Cc3ccc(Cl)cc3Cl)S/C2=C(/C#N)C(=O)NCc2ccco2)cc1.

What is the InChIKey of (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is XVEMXUOTEJUEEN-QLYXXIJNSA-N. The full InChI is InChI=1S/C26H21Cl2N3O3S/c1-2-16-5-9-19(10-6-16)31-25(33)23(12-17-7-8-18(27)13-22(17)28)35-26(31)21(14-29)24(32)30-15-20-4-3-11-34-20/h3-11,13,23H,2,12,15H2,1H3,(H,30,32)/b26-21-.

What are the key properties of (2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide?

(2Z)-2-cyano-2-[5-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 526.45 g/mol, XLogP of 5.89, 7 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-[(2,4-dichlorophenyl)methyl]-3-(4-ethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 18875243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).