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

C27H22ClN3O2S — CID 4101839

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

N-benzyl-2-[5-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 4101839) has the molecular formula C27H22ClN3O2S and a molecular weight of 488.01 g/mol. Its IUPAC name is N-benzyl-2-[5-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[5-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• PubChem CID: 4101839
• Molecular Formula: C27H22ClN3O2S
• Molecular Weight: 488.01 g/mol
• Exact Mass: 487.11
• IUPAC Name: N-benzyl-2-[5-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• SMILES: Cc1ccc(N2C(=O)C(Cc3cccc(Cl)c3)SC2=C(C#N)C(=O)NCc2ccccc2)cc1
• InChI: InChI=1S/C27H22ClN3O2S/c1-18-10-12-22(13-11-18)31-26(33)24(15-20-8-5-9-21(28)14-20)34-27(31)23(16-29)25(32)30-17-19-6-3-2-4-7-19/h2-14,24H,15,17H2,1H3,(H,30,32)
• InChIKey: GBRMGPJFCNTXRK-UHFFFAOYSA-N
• XLogP: 5.39
• 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	488.01
LogP ≤ 5	5.39
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 N-benzyl-2-[5-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The IUPAC name of N-benzyl-2-[5-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 4101839) is N-benzyl-2-[5-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

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

The canonical SMILES for N-benzyl-2-[5-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is Cc1ccc(N2C(=O)C(Cc3cccc(Cl)c3)SC2=C(C#N)C(=O)NCc2ccccc2)cc1.

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

The InChIKey is GBRMGPJFCNTXRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O2S/c1-18-10-12-22(13-11-18)31-26(33)24(15-20-8-5-9-21(28)14-20)34-27(31)23(16-29)25(32)30-17-19-6-3-2-4-7-19/h2-14,24H,15,17H2,1H3,(H,30,32).

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

N-benzyl-2-[5-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 488.01 g/mol, XLogP of 5.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[5-[(3-chlorophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 4101839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).