2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

C24H26F2N4O6S — CID 98387100

About 2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide

2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 98387100) has the molecular formula C24H26F2N4O6S and a molecular weight of 536.56 g/mol. Its IUPAC name is 2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
• PubChem CID: 98387100
• Molecular Formula: C24H26F2N4O6S
• Molecular Weight: 536.56 g/mol
• Exact Mass: 536.15
• IUPAC Name: 2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
• SMILES: CCC(CC)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(OC(F)F)cc1
• InChI: InChI=1S/C24H26F2N4O6S/c1-4-15(5-2)29-22(32)20(37-24(29)27-14-6-8-16(9-7-14)36-23(25)26)13-21(31)28-18-11-10-17(35-3)12-19(18)30(33)34/h6-12,15,20,23H,4-5,13H2,1-3H3,(H,28,31)/b27-24-/t20-/m1/s1
• InChIKey: SGTNSUOGPUZVDF-XFMXRJAISA-N
• XLogP: 5.35
• TPSA: 123.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.56
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_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 2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide?

The IUPAC name of 2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide (CID 98387100) is 2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is CCC(CC)N1C(=O)[C@@H](CC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])S/C1=N\c1ccc(OC(F)F)cc1.

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

The InChIKey is SGTNSUOGPUZVDF-XFMXRJAISA-N. The full InChI is InChI=1S/C24H26F2N4O6S/c1-4-15(5-2)29-22(32)20(37-24(29)27-14-6-8-16(9-7-14)36-23(25)26)13-21(31)28-18-11-10-17(35-3)12-19(18)30(33)34/h6-12,15,20,23H,4-5,13H2,1-3H3,(H,28,31)/b27-24-/t20-/m1/s1.

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

2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 536.56 g/mol, XLogP of 5.35, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5R)-2-[4-(difluoromethoxy)phenyl]imino-4-oxo-3-pentan-3-yl-1,3-thiazolidin-5-yl]-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 98387100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).