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

C22H22BrN5OS — CID 3937228

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

6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3937228) has the molecular formula C22H22BrN5OS and a molecular weight of 484.42 g/mol. Its IUPAC name is 6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3937228
• Molecular Formula: C22H22BrN5OS
• Molecular Weight: 484.42 g/mol
• Exact Mass: 483.07
• IUPAC Name: 6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cc(C)n(-c3ccc(Br)cc3)c2C)C(=O)N=C2SC(CC(C)C)=NN21
• InChI: InChI=1S/C22H22BrN5OS/c1-12(2)9-19-26-28-20(24)18(21(29)25-22(28)30-19)11-15-10-13(3)27(14(15)4)17-7-5-16(23)6-8-17/h5-8,10-12,24H,9H2,1-4H3/b18-11?,24-20+
• InChIKey: COUJJKFZDUXGDM-VUCBKCNYSA-N
• XLogP: 5.52
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.42
LogP ≤ 5	5.52
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-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3937228) is 6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(C)n(-c3ccc(Br)cc3)c2C)C(=O)N=C2SC(CC(C)C)=NN21.

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

The InChIKey is COUJJKFZDUXGDM-VUCBKCNYSA-N. The full InChI is InChI=1S/C22H22BrN5OS/c1-12(2)9-19-26-28-20(24)18(21(29)25-22(28)30-19)11-15-10-13(3)27(14(15)4)17-7-5-16(23)6-8-17/h5-8,10-12,24H,9H2,1-4H3/b18-11?,24-20+.

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

6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 484.42 g/mol, XLogP of 5.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-2-(2-methylpropyl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3937228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).