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

C33H34BrClN2O2S — CID 5005692

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

5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 5005692) has the molecular formula C33H34BrClN2O2S and a molecular weight of 638.07 g/mol. Its IUPAC name is 5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• PubChem CID: 5005692
• Molecular Formula: C33H34BrClN2O2S
• Molecular Weight: 638.07 g/mol
• Exact Mass: 636.12
• IUPAC Name: 5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1
• InChI: InChI=1S/C33H34BrClN2O2S/c34-28-18-22(19-29(35)31(28)39-21-24-12-9-11-23-10-7-8-17-27(23)24)20-30-32(38)37(26-15-5-2-6-16-26)33(40-30)36-25-13-3-1-4-14-25/h7-12,17-20,25-26H,1-6,13-16,21H2/b30-20?,36-33-
• InChIKey: JWMMDMIFXXFCAV-VTDWUHEMSA-N
• XLogP: 9.77
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.07
LogP ≤ 5	9.77
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-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 5005692) is 5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is O=C1C(=Cc2cc(Cl)c(OCc3cccc4ccccc34)c(Br)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1.

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

The InChIKey is JWMMDMIFXXFCAV-VTDWUHEMSA-N. The full InChI is InChI=1S/C33H34BrClN2O2S/c34-28-18-22(19-29(35)31(28)39-21-24-12-9-11-23-10-7-8-17-27(23)24)20-30-32(38)37(26-15-5-2-6-16-26)33(40-30)36-25-13-3-1-4-14-25/h7-12,17-20,25-26H,1-6,13-16,21H2/b30-20?,36-33-.

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

5-[[3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 638.07 g/mol, XLogP of 9.77, 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-(naphthalen-1-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 5005692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).