2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide

C28H32N4O5S — CID 98391680

About 2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide

2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide (PubChem CID 98391680) has the molecular formula C28H32N4O5S and a molecular weight of 536.65 g/mol. Its IUPAC name is 2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
• PubChem CID: 98391680
• Molecular Formula: C28H32N4O5S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.21
• IUPAC Name: 2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide
• SMILES: COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N\c2ccc(C)cc2C)N(CCC2=CCCCC2)C1=O
• InChI: InChI=1S/C28H32N4O5S/c1-18-9-11-22(19(2)15-18)30-28-31(14-13-20-7-5-4-6-8-20)27(34)25(38-28)17-26(33)29-23-12-10-21(32(35)36)16-24(23)37-3/h7,9-12,15-16,25H,4-6,8,13-14,17H2,1-3H3,(H,29,33)/b30-28-/t25-/m1/s1
• InChIKey: GGBZVIYLJCNBIK-DXWCKFLSSA-N
• XLogP: 6.07
• TPSA: 114.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?

The IUPAC name of 2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide (CID 98391680) is 2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide.

What is the SMILES notation for 2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?

The canonical SMILES for 2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide is COc1cc([N+](=O)[O-])ccc1NC(=O)C[C@H]1S/C(=N\c2ccc(C)cc2C)N(CCC2=CCCCC2)C1=O.

What is the InChIKey of 2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?

The InChIKey is GGBZVIYLJCNBIK-DXWCKFLSSA-N. The full InChI is InChI=1S/C28H32N4O5S/c1-18-9-11-22(19(2)15-18)30-28-31(14-13-20-7-5-4-6-8-20)27(34)25(38-28)17-26(33)29-23-12-10-21(32(35)36)16-24(23)37-3/h7,9-12,15-16,25H,4-6,8,13-14,17H2,1-3H3,(H,29,33)/b30-28-/t25-/m1/s1.

What are the key properties of 2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide?

2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide has a molecular weight of 536.65 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-3-[2-(cyclohexen-1-yl)ethyl]-2-(2,4-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(2-methoxy-4-nitrophenyl)acetamide is sourced from PubChem (CID 98391680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).