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

C27H30N4O5S — CID 3925632

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

2-butyl-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3925632) has the molecular formula C27H30N4O5S and a molecular weight of 522.63 g/mol. Its IUPAC name is 2-butyl-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-butyl-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3925632
• Molecular Formula: C27H30N4O5S
• Molecular Weight: 522.63 g/mol
• Exact Mass: 522.19
• IUPAC Name: 2-butyl-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCOc3cccc(OC)c3)c(OCC)c2)C(=O)N=C2SC(CCCC)=NN21
• InChI: InChI=1S/C27H30N4O5S/c1-4-6-10-24-30-31-25(28)21(26(32)29-27(31)37-24)15-18-11-12-22(23(16-18)34-5-2)36-14-13-35-20-9-7-8-19(17-20)33-3/h7-9,11-12,15-17,28H,4-6,10,13-14H2,1-3H3/b21-15?,28-25+
• InChIKey: AXNYTLMJDNRDIZ-GXSVIDJWSA-N
• XLogP: 5.36
• TPSA: 105.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.63
LogP ≤ 5	5.36
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 2-butyl-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-butyl-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3925632) is 2-butyl-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 2-butyl-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCOc3cccc(OC)c3)c(OCC)c2)C(=O)N=C2SC(CCCC)=NN21.

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

The InChIKey is AXNYTLMJDNRDIZ-GXSVIDJWSA-N. The full InChI is InChI=1S/C27H30N4O5S/c1-4-6-10-24-30-31-25(28)21(26(32)29-27(31)37-24)15-18-11-12-22(23(16-18)34-5-2)36-14-13-35-20-9-7-8-19(17-20)33-3/h7-9,11-12,15-17,28H,4-6,10,13-14H2,1-3H3/b21-15?,28-25+.

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

2-butyl-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 522.63 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3925632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).