(6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C25H26N4O6S2 — CID 46252485

About (6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

(6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 46252485) has the molecular formula C25H26N4O6S2 and a molecular weight of 542.64 g/mol. Its IUPAC name is (6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 46252485
• Molecular Formula: C25H26N4O6S2
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.13
• IUPAC Name: (6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(OCCCOc3c(C)cccc3C)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C25H26N4O6S2/c1-15-7-5-8-16(2)21(15)35-12-6-11-34-19-10-9-17(14-20(19)33-3)13-18-22(26)29-24(27-23(18)30)36-25(28-29)37(4,31)32/h5,7-10,13-14,26H,6,11-12H2,1-4H3/b18-13+,26-22-
• InChIKey: UJPWJKCMHDDDOD-SLRQGTSSSA-N
• XLogP: 3.78
• TPSA: 130.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.78
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 (6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 46252485) is (6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for (6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for (6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(OCCCOc3c(C)cccc3C)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

What is the InChIKey of (6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is UJPWJKCMHDDDOD-SLRQGTSSSA-N. The full InChI is InChI=1S/C25H26N4O6S2/c1-15-7-5-8-16(2)21(15)35-12-6-11-34-19-10-9-17(14-20(19)33-3)13-18-22(26)29-24(27-23(18)30)36-25(28-29)37(4,31)32/h5,7-10,13-14,26H,6,11-12H2,1-4H3/b18-13+,26-22-.

What are the key properties of (6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

(6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 542.64 g/mol, XLogP of 3.78, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[4-[3-(2,6-dimethylphenoxy)propoxy]-3-methoxyphenyl]methylidene]-5-imino-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 46252485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).