N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

C22H22BrN3O2S — CID 42991701

About N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide

N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (PubChem CID 42991701) has the molecular formula C22H22BrN3O2S and a molecular weight of 472.41 g/mol. Its IUPAC name is N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

Molecular Properties

• Compound Name: N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• PubChem CID: 42991701
• Molecular Formula: C22H22BrN3O2S
• Molecular Weight: 472.41 g/mol
• Exact Mass: 471.06
• IUPAC Name: N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide
• SMILES: Cc1cccc(C)c1/N=C1\SC(CC(=O)Nc2ccccc2Br)C(=O)N1C1CC1
• InChI: InChI=1S/C22H22BrN3O2S/c1-13-6-5-7-14(2)20(13)25-22-26(15-10-11-15)21(28)18(29-22)12-19(27)24-17-9-4-3-8-16(17)23/h3-9,15,18H,10-12H2,1-2H3,(H,24,27)/b25-22-
• InChIKey: TUNBNPNNJQCCSW-LVWGJNHUSA-N
• XLogP: 5.19
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.41
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The IUPAC name of N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide (CID 42991701) is N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide.

What is the SMILES notation for N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The canonical SMILES for N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is Cc1cccc(C)c1/N=C1\SC(CC(=O)Nc2ccccc2Br)C(=O)N1C1CC1.

What is the InChIKey of N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

The InChIKey is TUNBNPNNJQCCSW-LVWGJNHUSA-N. The full InChI is InChI=1S/C22H22BrN3O2S/c1-13-6-5-7-14(2)20(13)25-22-26(15-10-11-15)21(28)18(29-22)12-19(27)24-17-9-4-3-8-16(17)23/h3-9,15,18H,10-12H2,1-2H3,(H,24,27)/b25-22-.

What are the key properties of N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide?

N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide has a molecular weight of 472.41 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromophenyl)-2-[3-cyclopropyl-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]acetamide is sourced from PubChem (CID 42991701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).