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

C33H35BrN2O2S — CID 3298798

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

5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (PubChem CID 3298798) has the molecular formula C33H35BrN2O2S and a molecular weight of 603.63 g/mol. Its IUPAC name is 5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• PubChem CID: 3298798
• Molecular Formula: C33H35BrN2O2S
• Molecular Weight: 603.63 g/mol
• Exact Mass: 602.16
• IUPAC Name: 5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one
• SMILES: O=C1C(=Cc2ccc(OCc3ccc4ccccc4c3)c(Br)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1
• InChI: InChI=1S/C33H35BrN2O2S/c34-29-20-23(16-18-30(29)38-22-24-15-17-25-9-7-8-10-26(25)19-24)21-31-32(37)36(28-13-5-2-6-14-28)33(39-31)35-27-11-3-1-4-12-27/h7-10,15-21,27-28H,1-6,11-14,22H2/b31-21?,35-33-
• InChIKey: KYMBXNFTSXHYMR-LAHIKBSRSA-N
• XLogP: 9.12
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.63
LogP ≤ 5	9.12
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-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one (CID 3298798) is 5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one.

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

The canonical SMILES for 5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is O=C1C(=Cc2ccc(OCc3ccc4ccccc4c3)c(Br)c2)S/C(=N\C2CCCCC2)N1C1CCCCC1.

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

The InChIKey is KYMBXNFTSXHYMR-LAHIKBSRSA-N. The full InChI is InChI=1S/C33H35BrN2O2S/c34-29-20-23(16-18-30(29)38-22-24-15-17-25-9-7-8-10-26(25)19-24)21-31-32(37)36(28-13-5-2-6-14-28)33(39-31)35-27-11-3-1-4-12-27/h7-10,15-21,27-28H,1-6,11-14,22H2/b31-21?,35-33-.

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

5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one has a molecular weight of 603.63 g/mol, XLogP of 9.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-bromo-4-(naphthalen-2-ylmethoxy)phenyl]methylidene]-3-cyclohexyl-2-cyclohexylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 3298798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).