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

C21H20ClN5OS — CID 4219714

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

6-[[1-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4219714) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is 6-[[1-(4-chloro-2-methylphenyl)-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-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4219714
• Molecular Formula: C21H20ClN5OS
• Molecular Weight: 425.95 g/mol
• Exact Mass: 425.11
• IUPAC Name: 6-[[1-(4-chloro-2-methylphenyl)-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(-c3ccc(Cl)cc3C)c2C)C(=O)N=C2SC(CC)=NN21
• InChI: InChI=1S/C21H20ClN5OS/c1-5-18-25-27-19(23)16(20(28)24-21(27)29-18)10-14-9-12(3)26(13(14)4)17-7-6-15(22)8-11(17)2/h6-10,23H,5H2,1-4H3/b16-10?,23-19-
• InChIKey: TZFSSCGYYQCYEZ-XBYYRYCLSA-N
• XLogP: 5.09
• 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	425.95
LogP ≤ 5	5.09
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-chloro-2-methylphenyl)-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-(4-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-ethyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4219714) is 6-[[1-(4-chloro-2-methylphenyl)-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-(4-chloro-2-methylphenyl)-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-(4-chloro-2-methylphenyl)-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(-c3ccc(Cl)cc3C)c2C)C(=O)N=C2SC(CC)=NN21.

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

The InChIKey is TZFSSCGYYQCYEZ-XBYYRYCLSA-N. The full InChI is InChI=1S/C21H20ClN5OS/c1-5-18-25-27-19(23)16(20(28)24-21(27)29-18)10-14-9-12(3)26(13(14)4)17-7-6-15(22)8-11(17)2/h6-10,23H,5H2,1-4H3/b16-10?,23-19-.

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

6-[[1-(4-chloro-2-methylphenyl)-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 425.95 g/mol, XLogP of 5.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(4-chloro-2-methylphenyl)-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 4219714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).