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

C30H33BrCl2N2O3S — CID 3981808

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

5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 3981808) has the molecular formula C30H33BrCl2N2O3S and a molecular weight of 652.48 g/mol. Its IUPAC name is 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• PubChem CID: 3981808
• Molecular Formula: C30H33BrCl2N2O3S
• Molecular Weight: 652.48 g/mol
• Exact Mass: 650.08
• IUPAC Name: 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• SMILES: COc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H33BrCl2N2O3S/c1-37-26-16-20(14-23(31)28(26)38-18-19-12-13-24(32)25(33)15-19)17-27-29(36)35(22-10-6-3-7-11-22)30(39-27)34-21-8-4-2-5-9-21/h12-17,21-22H,2-11,18H2,1H3/b27-17?,34-30-
• InChIKey: RAGVSXVUHUEXJC-IBXVJSPUSA-N
• XLogP: 9.28
• TPSA: 51.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.48
LogP ≤ 5	9.28
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 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 3981808) is 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is COc1cc(C=C2S/C(=N\C3CCCCC3)N(C3CCCCC3)C2=O)cc(Br)c1OCc1ccc(Cl)c(Cl)c1.

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

The InChIKey is RAGVSXVUHUEXJC-IBXVJSPUSA-N. The full InChI is InChI=1S/C30H33BrCl2N2O3S/c1-37-26-16-20(14-23(31)28(26)38-18-19-12-13-24(32)25(33)15-19)17-27-29(36)35(22-10-6-3-7-11-22)30(39-27)34-21-8-4-2-5-9-21/h12-17,21-22H,2-11,18H2,1H3/b27-17?,34-30-.

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

5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 652.48 g/mol, XLogP of 9.28, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3981808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).