(2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

C26H19ClFN3O2S — CID 2240455

About (2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide

(2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 2240455) has the molecular formula C26H19ClFN3O2S and a molecular weight of 491.98 g/mol. Its IUPAC name is (2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

• Compound Name: (2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• PubChem CID: 2240455
• Molecular Formula: C26H19ClFN3O2S
• Molecular Weight: 491.98 g/mol
• Exact Mass: 491.09
• IUPAC Name: (2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• SMILES: N#C/C(C(=O)NCc1ccccc1)=C1/S[C@@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1
• InChI: InChI=1S/C26H19ClFN3O2S/c27-19-8-6-17(7-9-19)14-23-25(33)31(21-12-10-20(28)11-13-21)26(34-23)22(15-29)24(32)30-16-18-4-2-1-3-5-18/h1-13,23H,14,16H2,(H,30,32)/b26-22-/t23-/m0/s1
• InChIKey: QXDIIYINWPFALC-YDYXIROLSA-N
• XLogP: 5.22
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.98
LogP ≤ 5	5.22
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)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The IUPAC name of (2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 2240455) is (2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

What is the SMILES notation for (2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The canonical SMILES for (2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is N#C/C(C(=O)NCc1ccccc1)=C1/S[C@@H](Cc2ccc(Cl)cc2)C(=O)N1c1ccc(F)cc1.

What is the InChIKey of (2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The InChIKey is QXDIIYINWPFALC-YDYXIROLSA-N. The full InChI is InChI=1S/C26H19ClFN3O2S/c27-19-8-6-17(7-9-19)14-23-25(33)31(21-12-10-20(28)11-13-21)26(34-23)22(15-29)24(32)30-16-18-4-2-1-3-5-18/h1-13,23H,14,16H2,(H,30,32)/b26-22-/t23-/m0/s1.

What are the key properties of (2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

(2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 491.98 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-N-benzyl-2-[(5S)-5-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 2240455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).