6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C28H21N5OS — CID 3690400

About 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3690400) has the molecular formula C28H21N5OS and a molecular weight of 475.58 g/mol. Its IUPAC name is 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3690400
• Molecular Formula: C28H21N5OS
• Molecular Weight: 475.58 g/mol
• Exact Mass: 475.15
• IUPAC Name: 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cc(C)n(-c3cccc4ccccc34)c2C)C(=O)N=C2SC(c3ccccc3)=NN21
• InChI: InChI=1S/C28H21N5OS/c1-17-15-21(18(2)32(17)24-14-8-12-19-9-6-7-13-22(19)24)16-23-25(29)33-28(30-26(23)34)35-27(31-33)20-10-4-3-5-11-20/h3-16,29H,1-2H3/b23-16?,29-25-
• InChIKey: OGFFLAXRDFHZTR-NMACSGRISA-N
• XLogP: 5.91
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.58
LogP ≤ 5	5.91
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': 'pyrrole_A(118)', '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-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3690400) is 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cc(C)n(-c3cccc4ccccc34)c2C)C(=O)N=C2SC(c3ccccc3)=NN21.

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

The InChIKey is OGFFLAXRDFHZTR-NMACSGRISA-N. The full InChI is InChI=1S/C28H21N5OS/c1-17-15-21(18(2)32(17)24-14-8-12-19-9-6-7-13-22(19)24)16-23-25(29)33-28(30-26(23)34)35-27(31-33)20-10-4-3-5-11-20/h3-16,29H,1-2H3/b23-16?,29-25-.

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

6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 475.58 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-5-imino-2-phenyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3690400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).