(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide

C26H20BrN3O2S — CID 6138109

About (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide

(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide (PubChem CID 6138109) has the molecular formula C26H20BrN3O2S and a molecular weight of 518.44 g/mol. Its IUPAC name is (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide.

Molecular Properties

• Compound Name: (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
• PubChem CID: 6138109
• Molecular Formula: C26H20BrN3O2S
• Molecular Weight: 518.44 g/mol
• Exact Mass: 517.05
• IUPAC Name: (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide
• SMILES: Cc1ccc(N2C(=O)C(Cc3ccc(Br)cc3)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C26H20BrN3O2S/c1-17-7-13-21(14-8-17)30-25(32)23(15-18-9-11-19(27)12-10-18)33-26(30)22(16-28)24(31)29-20-5-3-2-4-6-20/h2-14,23H,15H2,1H3,(H,29,31)/b26-22-
• InChIKey: MOOPGKBDIVHVIO-ROMGYVFFSA-N
• XLogP: 5.82
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	5.82
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-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The IUPAC name of (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide (CID 6138109) is (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide.

What is the SMILES notation for (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The canonical SMILES for (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide is Cc1ccc(N2C(=O)C(Cc3ccc(Br)cc3)S/C2=C(/C#N)C(=O)Nc2ccccc2)cc1.

What is the InChIKey of (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

The InChIKey is MOOPGKBDIVHVIO-ROMGYVFFSA-N. The full InChI is InChI=1S/C26H20BrN3O2S/c1-17-7-13-21(14-8-17)30-25(32)23(15-18-9-11-19(27)12-10-18)33-26(30)22(16-28)24(31)29-20-5-3-2-4-6-20/h2-14,23H,15H2,1H3,(H,29,31)/b26-22-.

What are the key properties of (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide?

(2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide has a molecular weight of 518.44 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyano-N-phenylacetamide is sourced from PubChem (CID 6138109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).