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

C28H21ClF3N3O2S — CID 98158239

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

(2Z)-2-[(5S)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide (PubChem CID 98158239) has the molecular formula C28H21ClF3N3O2S and a molecular weight of 556.01 g/mol. Its IUPAC name is (2Z)-2-[(5S)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: (2Z)-2-[(5S)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
• PubChem CID: 98158239
• Molecular Formula: C28H21ClF3N3O2S
• Molecular Weight: 556.01 g/mol
• Exact Mass: 555.10
• IUPAC Name: (2Z)-2-[(5S)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide
• SMILES: N#C/C(C(=O)NCCc1ccccc1)=C1/S[C@@H](Cc2cc(C(F)(F)F)ccc2Cl)C(=O)N1c1ccccc1
• InChI: InChI=1S/C28H21ClF3N3O2S/c29-23-12-11-20(28(30,31)32)15-19(23)16-24-26(37)35(21-9-5-2-6-10-21)27(38-24)22(17-33)25(36)34-14-13-18-7-3-1-4-8-18/h1-12,15,24H,13-14,16H2,(H,34,36)/b27-22-/t24-/m0/s1
• InChIKey: OAPAVDSQDUMUEQ-MZOFLMDJSA-N
• XLogP: 6.14
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.01
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(5S)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide?

The IUPAC name of (2Z)-2-[(5S)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide (CID 98158239) is (2Z)-2-[(5S)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for (2Z)-2-[(5S)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide is N#C/C(C(=O)NCCc1ccccc1)=C1/S[C@@H](Cc2cc(C(F)(F)F)ccc2Cl)C(=O)N1c1ccccc1.

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

The InChIKey is OAPAVDSQDUMUEQ-MZOFLMDJSA-N. The full InChI is InChI=1S/C28H21ClF3N3O2S/c29-23-12-11-20(28(30,31)32)15-19(23)16-24-26(37)35(21-9-5-2-6-10-21)27(38-24)22(17-33)25(36)34-14-13-18-7-3-1-4-8-18/h1-12,15,24H,13-14,16H2,(H,34,36)/b27-22-/t24-/m0/s1.

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

(2Z)-2-[(5S)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide has a molecular weight of 556.01 g/mol, XLogP of 6.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(5S)-5-[[2-chloro-5-(trifluoromethyl)phenyl]methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]-2-cyano-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 98158239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).