5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C26H22N4O3S2 — CID 3810226

About 5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3810226) has the molecular formula C26H22N4O3S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is 5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3810226
• Molecular Formula: C26H22N4O3S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.11
• IUPAC Name: 5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(OCCCOc3cccc(C)c3)cc2)C(=O)N=C2SC(c3cccs3)=NN21
• InChI: InChI=1S/C26H22N4O3S2/c1-17-5-2-6-20(15-17)33-13-4-12-32-19-10-8-18(9-11-19)16-21-23(27)30-26(28-24(21)31)35-25(29-30)22-7-3-14-34-22/h2-3,5-11,14-16,27H,4,12-13H2,1H3/b21-16?,27-23+
• InChIKey: BPSINLXXIUXXOH-FCSHHYRRSA-N
• XLogP: 5.57
• TPSA: 87.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	5.57
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 5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3810226) is 5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

What is the SMILES notation for 5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The canonical SMILES for 5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(OCCCOc3cccc(C)c3)cc2)C(=O)N=C2SC(c3cccs3)=NN21.

What is the InChIKey of 5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The InChIKey is BPSINLXXIUXXOH-FCSHHYRRSA-N. The full InChI is InChI=1S/C26H22N4O3S2/c1-17-5-2-6-20(15-17)33-13-4-12-32-19-10-8-18(9-11-19)16-21-23(27)30-26(28-24(21)31)35-25(29-30)22-7-3-14-34-22/h2-3,5-11,14-16,27H,4,12-13H2,1H3/b21-16?,27-23+.

What are the key properties of 5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 502.62 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-[[4-[3-(3-methylphenoxy)propoxy]phenyl]methylidene]-2-thiophen-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3810226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).