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

C23H22N4O5S2 — CID 46252612

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

(6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252612) has the molecular formula C23H22N4O5S2 and a molecular weight of 498.59 g/mol. Its IUPAC name is (6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46252612
• Molecular Formula: C23H22N4O5S2
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.10
• IUPAC Name: (6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCCOc3cccc(C)c3)cc2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
• InChI: InChI=1S/C23H22N4O5S2/c1-3-34(29,30)23-26-27-20(24)19(21(28)25-22(27)33-23)14-16-7-9-17(10-8-16)31-11-12-32-18-6-4-5-15(2)13-18/h4-10,13-14,24H,3,11-12H2,1-2H3/b19-14+,24-20-
• InChIKey: XLETVAOFHGPTBO-PAOCPYMCSA-N
• XLogP: 3.46
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	3.46
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)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252612) is (6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCOc3cccc(C)c3)cc2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1.

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

The InChIKey is XLETVAOFHGPTBO-PAOCPYMCSA-N. The full InChI is InChI=1S/C23H22N4O5S2/c1-3-34(29,30)23-26-27-20(24)19(21(28)25-22(27)33-23)14-16-7-9-17(10-8-16)31-11-12-32-18-6-4-5-15(2)13-18/h4-10,13-14,24H,3,11-12H2,1-2H3/b19-14+,24-20-.

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

(6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 498.59 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-2-ethylsulfonyl-5-imino-6-[[4-[2-(3-methylphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).