(6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H28N4O3S — CID 6385467

About (6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6385467) has the molecular formula C26H28N4O3S and a molecular weight of 476.60 g/mol. Its IUPAC name is (6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6385467
• Molecular Formula: C26H28N4O3S
• Molecular Weight: 476.60 g/mol
• Exact Mass: 476.19
• IUPAC Name: (6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCCOc3ccc(C(C)CC)cc3)cc2)/C(=O)N=C2SC(CC)=NN2/1
• InChI: InChI=1S/C26H28N4O3S/c1-4-17(3)19-8-12-21(13-9-19)33-15-14-32-20-10-6-18(7-11-20)16-22-24(27)30-26(28-25(22)31)34-23(5-2)29-30/h6-13,16-17,27H,4-5,14-15H2,1-3H3/b22-16+,27-24-
• InChIKey: XFFUQGCIMNYDFR-SHQKSRGUSA-N
• XLogP: 5.69
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.60
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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 (6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6385467) is (6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCOc3ccc(C(C)CC)cc3)cc2)/C(=O)N=C2SC(CC)=NN2/1.

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

The InChIKey is XFFUQGCIMNYDFR-SHQKSRGUSA-N. The full InChI is InChI=1S/C26H28N4O3S/c1-4-17(3)19-8-12-21(13-9-19)33-15-14-32-20-10-6-18(7-11-20)16-22-24(27)30-26(28-25(22)31)34-23(5-2)29-30/h6-13,16-17,27H,4-5,14-15H2,1-3H3/b22-16+,27-24-.

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

(6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 476.60 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[4-[2-(4-butan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6385467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).