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

C26H19BrN4O4S — CID 3458575

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

N-(4-bromophenyl)-2-cyano-2-[3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (PubChem CID 3458575) has the molecular formula C26H19BrN4O4S and a molecular weight of 563.43 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-cyano-2-[3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

Molecular Properties

• Compound Name: N-(4-bromophenyl)-2-cyano-2-[3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• PubChem CID: 3458575
• Molecular Formula: C26H19BrN4O4S
• Molecular Weight: 563.43 g/mol
• Exact Mass: 562.03
• IUPAC Name: N-(4-bromophenyl)-2-cyano-2-[3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
• SMILES: Cc1ccc(N2C(=O)C(Cc3cccc([N+](=O)[O-])c3)SC2=C(C#N)C(=O)Nc2ccc(Br)cc2)cc1
• InChI: InChI=1S/C26H19BrN4O4S/c1-16-5-11-20(12-6-16)30-25(33)23(14-17-3-2-4-21(13-17)31(34)35)36-26(30)22(15-28)24(32)29-19-9-7-18(27)8-10-19/h2-13,23H,14H2,1H3,(H,29,32)
• InChIKey: OHXIRQRKXZMVKX-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 116.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.43
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-cyano-2-[3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide?

The IUPAC name of N-(4-bromophenyl)-2-cyano-2-[3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide (CID 3458575) is N-(4-bromophenyl)-2-cyano-2-[3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide.

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

The canonical SMILES for N-(4-bromophenyl)-2-cyano-2-[3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is Cc1ccc(N2C(=O)C(Cc3cccc([N+](=O)[O-])c3)SC2=C(C#N)C(=O)Nc2ccc(Br)cc2)cc1.

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

The InChIKey is OHXIRQRKXZMVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN4O4S/c1-16-5-11-20(12-6-16)30-25(33)23(14-17-3-2-4-21(13-17)31(34)35)36-26(30)22(15-28)24(32)29-19-9-7-18(27)8-10-19/h2-13,23H,14H2,1H3,(H,29,32).

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

N-(4-bromophenyl)-2-cyano-2-[3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide has a molecular weight of 563.43 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-bromophenyl)-2-cyano-2-[3-(4-methylphenyl)-5-[(3-nitrophenyl)methyl]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide is sourced from PubChem (CID 3458575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).