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

C24H24N4O7S2 — CID 24761381

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

(6E)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 24761381) has the molecular formula C24H24N4O7S2 and a molecular weight of 544.61 g/mol. Its IUPAC name is (6E)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 24761381
• Molecular Formula: C24H24N4O7S2
• Molecular Weight: 544.61 g/mol
• Exact Mass: 544.11
• IUPAC Name: (6E)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCCOc3cccc(OC)c3)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
• InChI: InChI=1S/C24H24N4O7S2/c1-4-37(30,31)24-27-28-21(25)18(22(29)26-23(28)36-24)12-15-8-9-19(20(13-15)33-3)35-11-10-34-17-7-5-6-16(14-17)32-2/h5-9,12-14,25H,4,10-11H2,1-3H3/b18-12+,25-21-
• InChIKey: SABLVGCJQFCQSE-IEAHJDIISA-N
• XLogP: 3.17
• TPSA: 139.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.61
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 24761381) is (6E)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)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-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCOc3cccc(OC)c3)c(OC)c2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1.

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

The InChIKey is SABLVGCJQFCQSE-IEAHJDIISA-N. The full InChI is InChI=1S/C24H24N4O7S2/c1-4-37(30,31)24-27-28-21(25)18(22(29)26-23(28)36-24)12-15-8-9-19(20(13-15)33-3)35-11-10-34-17-7-5-6-16(14-17)32-2/h5-9,12-14,25H,4,10-11H2,1-3H3/b18-12+,25-21-.

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

(6E)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 544.61 g/mol, XLogP of 3.17, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-2-ethylsulfonyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 24761381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).