4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid

C31H35IN2O5S — CID 3968347

About 4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid

4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 3968347) has the molecular formula C31H35IN2O5S and a molecular weight of 674.60 g/mol. Its IUPAC name is 4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• PubChem CID: 3968347
• Molecular Formula: C31H35IN2O5S
• Molecular Weight: 674.60 g/mol
• Exact Mass: 674.13
• IUPAC Name: 4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid
• SMILES: COc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1
• InChI: InChI=1S/C31H35IN2O5S/c1-38-26-17-21(16-25(32)28(26)39-19-20-12-14-22(15-13-20)30(36)37)18-27-29(35)34(24-10-6-3-7-11-24)31(40-27)33-23-8-4-2-5-9-23/h12-18,23-24H,2-11,19H2,1H3,(H,36,37)/b27-18?,33-31-
• InChIKey: JVJYOOIXHZAPSP-ASHJRIFCSA-N
• XLogP: 7.51
• TPSA: 88.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.60
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid (CID 3968347) is 4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is COc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(I)c1OCc1ccc(C(=O)O)cc1.

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

The InChIKey is JVJYOOIXHZAPSP-ASHJRIFCSA-N. The full InChI is InChI=1S/C31H35IN2O5S/c1-38-26-17-21(16-25(32)28(26)39-19-20-12-14-22(15-13-20)30(36)37)18-27-29(35)34(24-10-6-3-7-11-24)31(40-27)33-23-8-4-2-5-9-23/h12-18,23-24H,2-11,19H2,1H3,(H,36,37)/b27-18?,33-31-.

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

4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 674.60 g/mol, XLogP of 7.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(3-cyclohexyl-2-cyclohexylimino-4-oxo-1,3-thiazolidin-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 3968347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).