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

C30H26ClN3O2S — CID 126148414

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

4-[[4-chloro-2-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile (PubChem CID 126148414) has the molecular formula C30H26ClN3O2S and a molecular weight of 528.08 g/mol. Its IUPAC name is 4-[[4-chloro-2-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[4-chloro-2-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
• PubChem CID: 126148414
• Molecular Formula: C30H26ClN3O2S
• Molecular Weight: 528.08 g/mol
• Exact Mass: 527.14
• IUPAC Name: 4-[[4-chloro-2-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile
• SMILES: N#Cc1ccc(COc2ccc(Cl)cc2/C=C2/S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1
• InChI: InChI=1S/C30H26ClN3O2S/c31-24-15-16-27(36-20-22-13-11-21(19-32)12-14-22)23(17-24)18-28-29(35)34(26-9-5-2-6-10-26)30(37-28)33-25-7-3-1-4-8-25/h1,3-4,7-8,11-18,26H,2,5-6,9-10,20H2/b28-18+,33-30-
• InChIKey: RBFBQFYHJVJBLF-WMGVAAGXSA-N
• XLogP: 7.73
• TPSA: 65.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.08
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 4-[[4-chloro-2-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile (CID 126148414) is 4-[[4-chloro-2-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile.

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

The canonical SMILES for 4-[[4-chloro-2-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is N#Cc1ccc(COc2ccc(Cl)cc2/C=C2/S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc1.

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

The InChIKey is RBFBQFYHJVJBLF-WMGVAAGXSA-N. The full InChI is InChI=1S/C30H26ClN3O2S/c31-24-15-16-27(36-20-22-13-11-21(19-32)12-14-22)23(17-24)18-28-29(35)34(26-9-5-2-6-10-26)30(37-28)33-25-7-3-1-4-8-25/h1,3-4,7-8,11-18,26H,2,5-6,9-10,20H2/b28-18+,33-30-.

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

4-[[4-chloro-2-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile has a molecular weight of 528.08 g/mol, XLogP of 7.73, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-chloro-2-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 126148414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).