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

C21H15BrN2O2S — CID 154777680

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

(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (PubChem CID 154777680) has the molecular formula C21H15BrN2O2S and a molecular weight of 439.33 g/mol. Its IUPAC name is (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
• PubChem CID: 154777680
• Molecular Formula: C21H15BrN2O2S
• Molecular Weight: 439.33 g/mol
• Exact Mass: 438.00
• IUPAC Name: (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one
• SMILES: [H]/N=C1/NC(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)S1
• InChI: InChI=1S/C21H15BrN2O2S/c22-17-10-13(11-19-20(25)24-21(23)27-19)8-9-18(17)26-12-15-6-3-5-14-4-1-2-7-16(14)15/h1-11H,12H2,(H2,23,24,25)/b19-11+
• InChIKey: GJKUYVHMIIIMBU-YBFXNURJSA-N
• XLogP: 5.32
• TPSA: 62.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.33
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
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 (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one?

The IUPAC name of (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one (CID 154777680) is (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one.

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

The canonical SMILES for (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is [H]/N=C1/NC(=O)/C(=C\c2ccc(OCc3cccc4ccccc34)c(Br)c2)S1.

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

The InChIKey is GJKUYVHMIIIMBU-YBFXNURJSA-N. The full InChI is InChI=1S/C21H15BrN2O2S/c22-17-10-13(11-19-20(25)24-21(23)27-19)8-9-18(17)26-12-15-6-3-5-14-4-1-2-7-16(14)15/h1-11H,12H2,(H2,23,24,25)/b19-11+.

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

(5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one has a molecular weight of 439.33 g/mol, XLogP of 5.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylidene]-2-imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 154777680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).