N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

C25H16BrCl2N3O2S — CID 4978717

About N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide

N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 4978717) has the molecular formula C25H16BrCl2N3O2S and a molecular weight of 573.30 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 4978717
• Molecular Formula: C25H16BrCl2N3O2S
• Molecular Weight: 573.30 g/mol
• Exact Mass: 570.95
• IUPAC Name: N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: N#CC(C(=O)Nc1ccc(Br)cc1)=C1SC(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccccc1
• InChI: InChI=1S/C25H16BrCl2N3O2S/c26-16-9-11-17(12-10-16)30-23(32)19(14-29)25-31(18-6-2-1-3-7-18)24(33)21(34-25)13-15-5-4-8-20(27)22(15)28/h1-12,21H,13H2,(H,30,32)
• InChIKey: RQZXUCJMHXWMLV-UHFFFAOYSA-N
• XLogP: 6.82
• 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	573.30
LogP ≤ 5	6.82
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 N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide (CID 4978717) is N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is N#CC(C(=O)Nc1ccc(Br)cc1)=C1SC(Cc2cccc(Cl)c2Cl)C(=O)N1c1ccccc1.

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

The InChIKey is RQZXUCJMHXWMLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrCl2N3O2S/c26-16-9-11-17(12-10-16)30-23(32)19(14-29)25-31(18-6-2-1-3-7-18)24(33)21(34-25)13-15-5-4-8-20(27)22(15)28/h1-12,21H,13H2,(H,30,32).

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

N-(4-bromophenyl)-2-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 573.30 g/mol, XLogP of 6.82, 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-cyano-2-[5-[(2,3-dichlorophenyl)methyl]-4-oxo-3-phenyl-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 4978717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).