(2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide

C29H23ClF3N3O3S — CID 18876027

About (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide

(2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide (PubChem CID 18876027) has the molecular formula C29H23ClF3N3O3S and a molecular weight of 586.04 g/mol. Its IUPAC name is (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide
• PubChem CID: 18876027
• Molecular Formula: C29H23ClF3N3O3S
• Molecular Weight: 586.04 g/mol
• Exact Mass: 585.11
• IUPAC Name: (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide
• SMILES: COc1ccccc1NC(=O)/C(C#N)=C1\SC(Cc2cc(C(F)(F)F)ccc2Cl)C(=O)N1c1ccc(C)c(C)c1
• InChI: InChI=1S/C29H23ClF3N3O3S/c1-16-8-10-20(12-17(16)2)36-27(38)25(14-18-13-19(29(31,32)33)9-11-22(18)30)40-28(36)21(15-34)26(37)35-23-6-4-5-7-24(23)39-3/h4-13,25H,14H2,1-3H3,(H,35,37)/b28-21-
• InChIKey: MIGWWEOJPMQOCB-HFTWOUSFSA-N
• XLogP: 7.05
• TPSA: 82.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.04
LogP ≤ 5	7.05
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-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide?

The IUPAC name of (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide (CID 18876027) is (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide.

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

The canonical SMILES for (2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide is COc1ccccc1NC(=O)/C(C#N)=C1\SC(Cc2cc(C(F)(F)F)ccc2Cl)C(=O)N1c1ccc(C)c(C)c1.

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

The InChIKey is MIGWWEOJPMQOCB-HFTWOUSFSA-N. The full InChI is InChI=1S/C29H23ClF3N3O3S/c1-16-8-10-20(12-17(16)2)36-27(38)25(14-18-13-19(29(31,32)33)9-11-22(18)30)40-28(36)21(15-34)26(37)35-23-6-4-5-7-24(23)39-3/h4-13,25H,14H2,1-3H3,(H,35,37)/b28-21-.

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

(2Z)-2-[5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide has a molecular weight of 586.04 g/mol, XLogP of 7.05, 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-chloro-5-(trifluoromethyl)phenyl]methyl]-3-(3,4-dimethylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-methoxyphenyl)acetamide is sourced from PubChem (CID 18876027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).