5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one

C29H30BrCl3N2O2S — CID 4539879

About 5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one

5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 4539879) has the molecular formula C29H30BrCl3N2O2S and a molecular weight of 656.90 g/mol. Its IUPAC name is 5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• PubChem CID: 4539879
• Molecular Formula: C29H30BrCl3N2O2S
• Molecular Weight: 656.90 g/mol
• Exact Mass: 654.03
• IUPAC Name: 5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1
• InChI: InChI=1S/C29H30BrCl3N2O2S/c30-22-13-19(15-25(33)27(22)37-17-18-11-12-23(31)24(32)14-18)16-26-28(36)35(21-9-5-2-6-10-21)29(38-26)34-20-7-3-1-4-8-20/h11-16,20-21H,1-10,17H2/b26-16?,34-29-
• InChIKey: PSPIHSWLSVJNRQ-IYCXKGKHSA-N
• XLogP: 9.93
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.90
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 4539879) is 5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is O=C1C(=Cc2cc(Cl)c(OCc3ccc(Cl)c(Cl)c3)c(Br)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1.

What is the InChIKey of 5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?

The InChIKey is PSPIHSWLSVJNRQ-IYCXKGKHSA-N. The full InChI is InChI=1S/C29H30BrCl3N2O2S/c30-22-13-19(15-25(33)27(22)37-17-18-11-12-23(31)24(32)14-18)16-26-28(36)35(21-9-5-2-6-10-21)29(38-26)34-20-7-3-1-4-8-20/h11-16,20-21H,1-10,17H2/b26-16?,34-29-.

What are the key properties of 5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?

5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 656.90 g/mol, XLogP of 9.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 4539879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).