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

C33H34N4O4S — CID 6148305

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

(6Z)-6-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6148305) has the molecular formula C33H34N4O4S and a molecular weight of 582.73 g/mol. Its IUPAC name is (6Z)-6-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-6-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6148305
• Molecular Formula: C33H34N4O4S
• Molecular Weight: 582.73 g/mol
• Exact Mass: 582.23
• IUPAC Name: (6Z)-6-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2cccc(OCCOc3ccc(OCCCCCC)cc3)c2)/C(=O)N=C2SC(c3ccc(C)cc3)=NN2/1
• InChI: InChI=1S/C33H34N4O4S/c1-3-4-5-6-18-39-26-14-16-27(17-15-26)40-19-20-41-28-9-7-8-24(21-28)22-29-30(34)37-33(35-31(29)38)42-32(36-37)25-12-10-23(2)11-13-25/h7-17,21-22,34H,3-6,18-20H2,1-2H3/b29-22-,34-30-
• InChIKey: PVVPUOHLGREJDA-SWBVVMCISA-N
• XLogP: 7.08
• TPSA: 96.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.73
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (6Z)-6-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6148305) is (6Z)-6-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-6-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2cccc(OCCOc3ccc(OCCCCCC)cc3)c2)/C(=O)N=C2SC(c3ccc(C)cc3)=NN2/1.

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

The InChIKey is PVVPUOHLGREJDA-SWBVVMCISA-N. The full InChI is InChI=1S/C33H34N4O4S/c1-3-4-5-6-18-39-26-14-16-27(17-15-26)40-19-20-41-28-9-7-8-24(21-28)22-29-30(34)37-33(35-31(29)38)42-32(36-37)25-12-10-23(2)11-13-25/h7-17,21-22,34H,3-6,18-20H2,1-2H3/b29-22-,34-30-.

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

(6Z)-6-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 582.73 g/mol, XLogP of 7.08, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-6-[[3-[2-(4-hexoxyphenoxy)ethoxy]phenyl]methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6148305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).