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

C27H22N4O3S — CID 2895092

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

5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2895092) has the molecular formula C27H22N4O3S and a molecular weight of 482.57 g/mol. Its IUPAC name is 5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2895092
• Molecular Formula: C27H22N4O3S
• Molecular Weight: 482.57 g/mol
• Exact Mass: 482.14
• IUPAC Name: 5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cccc(OCCOc3cccc(C)c3)c2)C(=O)N=C2SC(c3ccccc3)=NN21
• InChI: InChI=1S/C27H22N4O3S/c1-18-7-5-11-21(15-18)33-13-14-34-22-12-6-8-19(16-22)17-23-24(28)31-27(29-25(23)32)35-26(30-31)20-9-3-2-4-10-20/h2-12,15-17,28H,13-14H2,1H3/b23-17?,28-24+
• InChIKey: WTLLJLFZPVLGLJ-QCIMMLEWSA-N
• XLogP: 5.12
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.57
LogP ≤ 5	5.12
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 5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2895092) is 5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cccc(OCCOc3cccc(C)c3)c2)C(=O)N=C2SC(c3ccccc3)=NN21.

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

The InChIKey is WTLLJLFZPVLGLJ-QCIMMLEWSA-N. The full InChI is InChI=1S/C27H22N4O3S/c1-18-7-5-11-21(15-18)33-13-14-34-22-12-6-8-19(16-22)17-23-24(28)31-27(29-25(23)32)35-26(30-31)20-9-3-2-4-10-20/h2-12,15-17,28H,13-14H2,1H3/b23-17?,28-24+.

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

5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 482.57 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-[[3-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2895092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).