4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile

C31H28BrN3O3S — CID 126149067

About 4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile

4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile (PubChem CID 126149067) has the molecular formula C31H28BrN3O3S and a molecular weight of 602.55 g/mol. Its IUPAC name is 4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
• PubChem CID: 126149067
• Molecular Formula: C31H28BrN3O3S
• Molecular Weight: 602.55 g/mol
• Exact Mass: 601.10
• IUPAC Name: 4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile
• SMILES: COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccc(C#N)cc1
• InChI: InChI=1S/C31H28BrN3O3S/c1-37-27-17-23(16-26(32)29(27)38-20-22-14-12-21(19-33)13-15-22)18-28-30(36)35(25-10-6-3-7-11-25)31(39-28)34-24-8-4-2-5-9-24/h2,4-5,8-9,12-18,25H,3,6-7,10-11,20H2,1H3/b28-18+,34-31-
• InChIKey: DIGYSNSFSCBWAA-YWPNWOEPSA-N
• XLogP: 7.85
• TPSA: 74.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	7.85
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 4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The IUPAC name of 4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile (CID 126149067) is 4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile.

What is the SMILES notation for 4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The canonical SMILES for 4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile is COc1cc(/C=C2/S/C(=N\c3ccccc3)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccc(C#N)cc1.

What is the InChIKey of 4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?

The InChIKey is DIGYSNSFSCBWAA-YWPNWOEPSA-N. The full InChI is InChI=1S/C31H28BrN3O3S/c1-37-27-17-23(16-26(32)29(27)38-20-22-14-12-21(19-33)13-15-22)18-28-30(36)35(25-10-6-3-7-11-25)31(39-28)34-24-8-4-2-5-9-24/h2,4-5,8-9,12-18,25H,3,6-7,10-11,20H2,1H3/b28-18+,34-31-.

What are the key properties of 4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile?

4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile has a molecular weight of 602.55 g/mol, XLogP of 7.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-bromo-4-[(E)-(3-cyclohexyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]-6-methoxyphenoxy]methyl]benzonitrile is sourced from PubChem (CID 126149067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).