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

C26H20N4O2S — CID 2186918

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

(6Z)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2186918) has the molecular formula C26H20N4O2S and a molecular weight of 452.54 g/mol. Its IUPAC name is (6Z)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6Z)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2186918
• Molecular Formula: C26H20N4O2S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.13
• IUPAC Name: (6Z)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCc3ccccc3)cc2)/C(=O)N=C2SC(c3ccccc3C)=NN2/1
• InChI: InChI=1S/C26H20N4O2S/c1-17-7-5-6-10-21(17)25-29-30-23(27)22(24(31)28-26(30)33-25)15-18-11-13-20(14-12-18)32-16-19-8-3-2-4-9-19/h2-15,27H,16H2,1H3/b22-15-,27-23-
• InChIKey: APBVFONBBIOIMQ-TVUFKDQDSA-N
• XLogP: 5.24
• TPSA: 78.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', '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)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6Z)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2186918) is (6Z)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6Z)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C/c2ccc(OCc3ccccc3)cc2)/C(=O)N=C2SC(c3ccccc3C)=NN2/1.

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

The InChIKey is APBVFONBBIOIMQ-TVUFKDQDSA-N. The full InChI is InChI=1S/C26H20N4O2S/c1-17-7-5-6-10-21(17)25-29-30-23(27)22(24(31)28-26(30)33-25)15-18-11-13-20(14-12-18)32-16-19-8-3-2-4-9-19/h2-15,27H,16H2,1H3/b22-15-,27-23-.

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

(6Z)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 452.54 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6Z)-5-imino-2-(2-methylphenyl)-6-[(4-phenylmethoxyphenyl)methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2186918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).