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

C29H26N4O5S — CID 6188096

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

(6Z)-2-benzyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6188096) has the molecular formula C29H26N4O5S and a molecular weight of 542.62 g/mol. Its IUPAC name is (6Z)-2-benzyl-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: (6Z)-2-benzyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6188096
• Molecular Formula: C29H26N4O5S
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.16
• IUPAC Name: (6Z)-2-benzyl-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(Cc3ccccc3)=NN2/1
• InChI: InChI=1S/C29H26N4O5S/c1-35-21-9-6-10-22(18-21)37-13-14-38-24-12-11-20(16-25(24)36-2)15-23-27(30)33-29(31-28(23)34)39-26(32-33)17-19-7-4-3-5-8-19/h3-12,15-16,18,30H,13-14,17H2,1-2H3/b23-15-,30-27-
• InChIKey: DIPCRNQKRQUREN-KWSKTOGSSA-N
• XLogP: 5.02
• TPSA: 105.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	5.02
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 (6Z)-2-benzyl-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 (6Z)-2-benzyl-5-imino-6-[[3-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6188096) is (6Z)-2-benzyl-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 (6Z)-2-benzyl-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 (6Z)-2-benzyl-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(Cc3ccccc3)=NN2/1.

What is the InChIKey of (6Z)-2-benzyl-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 DIPCRNQKRQUREN-KWSKTOGSSA-N. The full InChI is InChI=1S/C29H26N4O5S/c1-35-21-9-6-10-22(18-21)37-13-14-38-24-12-11-20(16-25(24)36-2)15-23-27(30)33-29(31-28(23)34)39-26(32-33)17-19-7-4-3-5-8-19/h3-12,15-16,18,30H,13-14,17H2,1-2H3/b23-15-,30-27-.

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

(6Z)-2-benzyl-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 542.62 g/mol, XLogP of 5.02, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-2-benzyl-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 6188096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).