6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H28N4O4S — CID 3450507

About 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3450507) has the molecular formula C26H28N4O4S and a molecular weight of 492.60 g/mol. Its IUPAC name is 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3450507
• Molecular Formula: C26H28N4O4S
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.18
• IUPAC Name: 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCOc3cccc(C)c3)c(OCC)c2)C(=O)N=C2SC(CCC)=NN21
• InChI: InChI=1S/C26H28N4O4S/c1-4-7-23-29-30-24(27)20(25(31)28-26(30)35-23)15-18-10-11-21(22(16-18)32-5-2)34-13-12-33-19-9-6-8-17(3)14-19/h6,8-11,14-16,27H,4-5,7,12-13H2,1-3H3/b20-15?,27-24+
• InChIKey: ZIIUXCAFUQDCBL-IAPPRPAPSA-N
• XLogP: 5.27
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.60
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3450507) is 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOc3cccc(C)c3)c(OCC)c2)C(=O)N=C2SC(CCC)=NN21.

What is the InChIKey of 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is ZIIUXCAFUQDCBL-IAPPRPAPSA-N. The full InChI is InChI=1S/C26H28N4O4S/c1-4-7-23-29-30-24(27)20(25(31)28-26(30)35-23)15-18-10-11-21(22(16-18)32-5-2)34-13-12-33-19-9-6-8-17(3)14-19/h6,8-11,14-16,27H,4-5,7,12-13H2,1-3H3/b20-15?,27-24+.

What are the key properties of 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 492.60 g/mol, XLogP of 5.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[3-ethoxy-4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3450507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).