2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid

C24H28I2N2O4S — CID 6082139

About 2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid

2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid (PubChem CID 6082139) has the molecular formula C24H28I2N2O4S and a molecular weight of 694.37 g/mol. Its IUPAC name is 2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid
• PubChem CID: 6082139
• Molecular Formula: C24H28I2N2O4S
• Molecular Weight: 694.37 g/mol
• Exact Mass: 693.99
• IUPAC Name: 2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid
• SMILES: O=C(O)COc1c(I)cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1I
• InChI: InChI=1S/C24H28I2N2O4S/c25-18-11-15(12-19(26)22(18)32-14-21(29)30)13-20-23(31)28(17-9-5-2-6-10-17)24(33-20)27-16-7-3-1-4-8-16/h11-13,16-17H,1-10,14H2,(H,29,30)/b20-13-,27-24-
• InChIKey: LYUPTKVVGKEUNL-CXEDADEWSA-N
• XLogP: 6.30
• TPSA: 79.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.37
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid?

The IUPAC name of 2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid (CID 6082139) is 2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid.

What is the SMILES notation for 2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid?

The canonical SMILES for 2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid is O=C(O)COc1c(I)cc(/C=C2\S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc1I.

What is the InChIKey of 2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid?

The InChIKey is LYUPTKVVGKEUNL-CXEDADEWSA-N. The full InChI is InChI=1S/C24H28I2N2O4S/c25-18-11-15(12-19(26)22(18)32-14-21(29)30)13-20-23(31)28(17-9-5-2-6-10-17)24(33-20)27-16-7-3-1-4-8-16/h11-13,16-17H,1-10,14H2,(H,29,30)/b20-13-,27-24-.

What are the key properties of 2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid?

2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid has a molecular weight of 694.37 g/mol, XLogP of 6.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(Z)-(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2,6-diiodophenoxy]acetic acid is sourced from PubChem (CID 6082139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).