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

C28H21N5OS — CID 3678900

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

6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3678900) has the molecular formula C28H21N5OS and a molecular weight of 475.58 g/mol. Its IUPAC name is 6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3678900
• Molecular Formula: C28H21N5OS
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.15
• IUPAC Name: 6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N=C2SC(c3ccc(C)cc3)=NN21
• InChI: InChI=1S/C28H21N5OS/c1-18-11-13-20(14-12-18)27-31-33-25(29)23(26(34)30-28(33)35-27)15-21-17-32(16-19-7-3-2-4-8-19)24-10-6-5-9-22(21)24/h2-15,17,29H,16H2,1H3/b23-15?,29-25+
• InChIKey: AJGQNFCKSJTRCB-IUYUJXFOSA-N
• XLogP: 5.67
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	5.67
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 6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3678900) is 6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cn(Cc3ccccc3)c3ccccc23)C(=O)N=C2SC(c3ccc(C)cc3)=NN21.

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

The InChIKey is AJGQNFCKSJTRCB-IUYUJXFOSA-N. The full InChI is InChI=1S/C28H21N5OS/c1-18-11-13-20(14-12-18)27-31-33-25(29)23(26(34)30-28(33)35-27)15-21-17-32(16-19-7-3-2-4-8-19)24-10-6-5-9-22(21)24/h2-15,17,29H,16H2,1H3/b23-15?,29-25+.

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

6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 475.58 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1-benzylindol-3-yl)methylidene]-5-imino-2-(4-methylphenyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3678900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).