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

C25H26N4O5S2 — CID 46252322

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

(6E)-5-imino-6-[[4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252322) has the molecular formula C25H26N4O5S2 and a molecular weight of 526.64 g/mol. Its IUPAC name is (6E)-5-imino-6-[[4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-5-imino-6-[[4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46252322
• Molecular Formula: C25H26N4O5S2
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.13
• IUPAC Name: (6E)-5-imino-6-[[4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCCOc3cc(C)ccc3C(C)C)cc2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C25H26N4O5S2/c1-15(2)19-10-5-16(3)13-21(19)34-12-11-33-18-8-6-17(7-9-18)14-20-22(26)29-24(27-23(20)30)35-25(28-29)36(4,31)32/h5-10,13-15,26H,11-12H2,1-4H3/b20-14+,26-22-
• InChIKey: LJNZTDJXQKBAKF-RPNQXIDZSA-N
• XLogP: 4.20
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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)-5-imino-6-[[4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-5-imino-6-[[4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252322) is (6E)-5-imino-6-[[4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-5-imino-6-[[4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCOc3cc(C)ccc3C(C)C)cc2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

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

The InChIKey is LJNZTDJXQKBAKF-RPNQXIDZSA-N. The full InChI is InChI=1S/C25H26N4O5S2/c1-15(2)19-10-5-16(3)13-21(19)34-12-11-33-18-8-6-17(7-9-18)14-20-22(26)29-24(27-23(20)30)35-25(28-29)36(4,31)32/h5-10,13-15,26H,11-12H2,1-4H3/b20-14+,26-22-.

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

(6E)-5-imino-6-[[4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 526.64 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-5-imino-6-[[4-[2-(5-methyl-2-propan-2-ylphenoxy)ethoxy]phenyl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).