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

C25H25BrN4O4S — CID 46742081

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

(6E)-6-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46742081) has the molecular formula C25H25BrN4O4S and a molecular weight of 557.47 g/mol. Its IUPAC name is (6E)-6-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46742081
• Molecular Formula: C25H25BrN4O4S
• Molecular Weight: 557.47 g/mol
• Exact Mass: 556.08
• IUPAC Name: (6E)-6-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2cc(Br)c(OCCOc3ccc(C)cc3)c(OCC)c2)/C(=O)N=C2SC(CC)=NN2/1
• InChI: InChI=1S/C25H25BrN4O4S/c1-4-21-29-30-23(27)18(24(31)28-25(30)35-21)12-16-13-19(26)22(20(14-16)32-5-2)34-11-10-33-17-8-6-15(3)7-9-17/h6-9,12-14,27H,4-5,10-11H2,1-3H3/b18-12+,27-23-
• InChIKey: ULQXJQUPYCSYEN-ZYBRHGGYSA-N
• XLogP: 5.64
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.47
LogP ≤ 5	5.64
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 (6E)-6-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46742081) is (6E)-6-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)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-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2cc(Br)c(OCCOc3ccc(C)cc3)c(OCC)c2)/C(=O)N=C2SC(CC)=NN2/1.

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

The InChIKey is ULQXJQUPYCSYEN-ZYBRHGGYSA-N. The full InChI is InChI=1S/C25H25BrN4O4S/c1-4-21-29-30-23(27)18(24(31)28-25(30)35-21)12-16-13-19(26)22(20(14-16)32-5-2)34-11-10-33-17-8-6-15(3)7-9-17/h6-9,12-14,27H,4-5,10-11H2,1-3H3/b18-12+,27-23-.

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

(6E)-6-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 557.47 g/mol, XLogP of 5.64, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[3-bromo-5-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46742081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).