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

C26H19Br2N3O2S — CID 5044384

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

N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (PubChem CID 5044384) has the molecular formula C26H19Br2N3O2S and a molecular weight of 597.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• PubChem CID: 5044384
• Molecular Formula: C26H19Br2N3O2S
• Molecular Weight: 597.33 g/mol
• Exact Mass: 594.96
• IUPAC Name: N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide
• SMILES: Cc1ccc(N2C(=O)C(Cc3ccc(Br)cc3)SC2=C(C#N)C(=O)Nc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C26H19Br2N3O2S/c1-16-2-12-21(13-3-16)31-25(33)23(14-17-4-6-18(27)7-5-17)34-26(31)22(15-29)24(32)30-20-10-8-19(28)9-11-20/h2-13,23H,14H2,1H3,(H,30,32)
• InChIKey: NHWYMNJKXSZNCU-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 73.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.33
LogP ≤ 5	6.59
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-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide?

The IUPAC name of N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide (CID 5044384) is N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is Cc1ccc(N2C(=O)C(Cc3ccc(Br)cc3)SC2=C(C#N)C(=O)Nc2ccc(Br)cc2)cc1.

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

The InChIKey is NHWYMNJKXSZNCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19Br2N3O2S/c1-16-2-12-21(13-3-16)31-25(33)23(14-17-4-6-18(27)7-5-17)34-26(31)22(15-29)24(32)30-20-10-8-19(28)9-11-20/h2-13,23H,14H2,1H3,(H,30,32).

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

N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide has a molecular weight of 597.33 g/mol, XLogP of 6.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-[5-[(4-bromophenyl)methyl]-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-ylidene]-2-cyanoacetamide is sourced from PubChem (CID 5044384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).