6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C29H34N4O5S — CID 3391747

About 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3391747) has the molecular formula C29H34N4O5S and a molecular weight of 550.68 g/mol. Its IUPAC name is 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3391747
• Molecular Formula: C29H34N4O5S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.22
• IUPAC Name: 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCOCCOc3ccc(C)c(C)c3)c(OCC)c2)C(=O)N=C2SC(C(C)C)=NN21
• InChI: InChI=1S/C29H34N4O5S/c1-6-36-25-17-21(16-23-26(30)33-29(31-27(23)34)39-28(32-33)18(2)3)8-10-24(25)38-14-12-35-11-13-37-22-9-7-19(4)20(5)15-22/h7-10,15-18,30H,6,11-14H2,1-5H3/b23-16?,30-26+
• InChIKey: FMDZHMQEWFXPEC-ANYYLHHVSA-N
• XLogP: 5.45
• TPSA: 105.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	5.45
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 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3391747) is 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOCCOc3ccc(C)c(C)c3)c(OCC)c2)C(=O)N=C2SC(C(C)C)=NN21.

What is the InChIKey of 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is FMDZHMQEWFXPEC-ANYYLHHVSA-N. The full InChI is InChI=1S/C29H34N4O5S/c1-6-36-25-17-21(16-23-26(30)33-29(31-27(23)34)39-28(32-33)18(2)3)8-10-24(25)38-14-12-35-11-13-37-22-9-7-19(4)20(5)15-22/h7-10,15-18,30H,6,11-14H2,1-5H3/b23-16?,30-26+.

What are the key properties of 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 550.68 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-[2-(3,4-dimethylphenoxy)ethoxy]ethoxy]-3-ethoxyphenyl]methylidene]-5-imino-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3391747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).