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

C20H17Cl2N5OS — CID 3802445

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

6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3802445) has the molecular formula C20H17Cl2N5OS and a molecular weight of 446.36 g/mol. Its IUPAC name is 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3802445
• Molecular Formula: C20H17Cl2N5OS
• Molecular Weight: 446.36 g/mol
• Exact Mass: 445.05
• IUPAC Name: 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)C(=O)N=C2SC(CC)=NN21
• InChI: InChI=1S/C20H17Cl2N5OS/c1-4-17-25-27-18(23)16(19(28)24-20(27)29-17)6-12-5-10(2)26(11(12)3)15-8-13(21)7-14(22)9-15/h5-9,23H,4H2,1-3H3/b16-6?,23-18-
• InChIKey: OGIHCIXUFLDRLO-JCYBRXTISA-N
• XLogP: 5.43
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.36
LogP ≤ 5	5.43
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-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3802445) is 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cc(C)n(-c3cc(Cl)cc(Cl)c3)c2C)C(=O)N=C2SC(CC)=NN21.

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

The InChIKey is OGIHCIXUFLDRLO-JCYBRXTISA-N. The full InChI is InChI=1S/C20H17Cl2N5OS/c1-4-17-25-27-18(23)16(19(28)24-20(27)29-17)6-12-5-10(2)26(11(12)3)15-8-13(21)7-14(22)9-15/h5-9,23H,4H2,1-3H3/b16-6?,23-18-.

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

6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 446.36 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(3,5-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3802445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).