5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione

C33H38N2O5S — CID 59945822

About 5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione

5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (PubChem CID 59945822) has the molecular formula C33H38N2O5S and a molecular weight of 574.74 g/mol. Its IUPAC name is 5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 59945822
• Molecular Formula: C33H38N2O5S
• Molecular Weight: 574.74 g/mol
• Exact Mass: 574.25
• IUPAC Name: 5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione
• SMILES: CCCc1cc(/C(CC(C)(C)c2ccccc2)=N\OC)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1
• InChI: InChI=1S/C33H38N2O5S/c1-5-10-25-21-24(28(35-38-4)22-33(2,3)26-11-7-6-8-12-26)15-18-29(25)40-20-9-19-39-27-16-13-23(14-17-27)30-31(36)34-32(37)41-30/h6-8,11-18,21,30H,5,9-10,19-20,22H2,1-4H3,(H,34,36,37)/b35-28-
• InChIKey: ISBPMAUHZMSDQJ-NUDFZHEQSA-N
• XLogP: 7.23
• TPSA: 86.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.74
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione (CID 59945822) is 5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is CCCc1cc(/C(CC(C)(C)c2ccccc2)=N\OC)ccc1OCCCOc1ccc(C2SC(=O)NC2=O)cc1.

What is the InChIKey of 5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is ISBPMAUHZMSDQJ-NUDFZHEQSA-N. The full InChI is InChI=1S/C33H38N2O5S/c1-5-10-25-21-24(28(35-38-4)22-33(2,3)26-11-7-6-8-12-26)15-18-29(25)40-20-9-19-39-27-16-13-23(14-17-27)30-31(36)34-32(37)41-30/h6-8,11-18,21,30H,5,9-10,19-20,22H2,1-4H3,(H,34,36,37)/b35-28-.

What are the key properties of 5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione?

5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 574.74 g/mol, XLogP of 7.23, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-[4-[(Z)-N-methoxy-C-(2-methyl-2-phenylpropyl)carbonimidoyl]-2-propylphenoxy]propoxy]phenyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 59945822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).