2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile

C32H31N3O3S — CID 98077820

About 2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile

2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile (PubChem CID 98077820) has the molecular formula C32H31N3O3S and a molecular weight of 537.69 g/mol. Its IUPAC name is 2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
• PubChem CID: 98077820
• Molecular Formula: C32H31N3O3S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.21
• IUPAC Name: 2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile
• SMILES: CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N
• InChI: InChI=1S/C32H31N3O3S/c1-2-37-29-19-23(17-18-28(29)38-22-25-12-10-9-11-24(25)21-33)20-30-31(36)35(27-15-7-4-8-16-27)32(39-30)34-26-13-5-3-6-14-26/h3,5-6,9-14,17-20,27H,2,4,7-8,15-16,22H2,1H3/b30-20+,34-32-
• InChIKey: JITDQZSRGHTGNX-HDSDKQTKSA-N
• XLogP: 7.47
• TPSA: 74.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile (CID 98077820) is 2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile is CCOc1cc(/C=C2/S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)ccc1OCc1ccccc1C#N.

What is the InChIKey of 2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile?

The InChIKey is JITDQZSRGHTGNX-HDSDKQTKSA-N. The full InChI is InChI=1S/C32H31N3O3S/c1-2-37-29-19-23(17-18-28(29)38-22-25-12-10-9-11-24(25)21-33)20-30-31(36)35(27-15-7-4-8-16-27)32(39-30)34-26-13-5-3-6-14-26/h3,5-6,9-14,17-20,27H,2,4,7-8,15-16,22H2,1H3/b30-20+,34-32-.

What are the key properties of 2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile?

2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile has a molecular weight of 537.69 g/mol, XLogP of 7.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-2-ethoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 98077820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).