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

C25H26N4O6S2 — CID 56727258

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

(6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 56727258) has the molecular formula C25H26N4O6S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 56727258
• Molecular Formula: C25H26N4O6S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.13
• IUPAC Name: (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCCCOc3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
• InChI: InChI=1S/C25H26N4O6S2/c1-4-37(31,32)25-28-29-22(26)19(23(30)27-24(29)36-25)14-17-8-11-20(21(15-17)33-3)35-13-5-12-34-18-9-6-16(2)7-10-18/h6-11,14-15,26H,4-5,12-13H2,1-3H3/b19-14-,26-22-
• InChIKey: MZRZEZOZMHNDHU-HSWDZJFESA-N
• XLogP: 3.86
• TPSA: 130.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 56727258) is (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCCCOc3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1.

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

The InChIKey is MZRZEZOZMHNDHU-HSWDZJFESA-N. The full InChI is InChI=1S/C25H26N4O6S2/c1-4-37(31,32)25-28-29-22(26)19(23(30)27-24(29)36-25)14-17-8-11-20(21(15-17)33-3)35-13-5-12-34-18-9-6-16(2)7-10-18/h6-11,14-15,26H,4-5,12-13H2,1-3H3/b19-14-,26-22-.

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

(6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 542.64 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[3-(4-methylphenoxy)propoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 56727258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).