6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C24H17ClN4O3S — CID 2929335

About 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 2929335) has the molecular formula C24H17ClN4O3S and a molecular weight of 476.95 g/mol. Its IUPAC name is 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 2929335
• Molecular Formula: C24H17ClN4O3S
• Molecular Weight: 476.95 g/mol
• Exact Mass: 476.07
• IUPAC Name: 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2ccc(-c3ccc(Cl)cc3)o2)C(=O)N=C2SC(COc3ccccc3C)=NN21
• InChI: InChI=1S/C24H17ClN4O3S/c1-14-4-2-3-5-19(14)31-13-21-28-29-22(26)18(23(30)27-24(29)33-21)12-17-10-11-20(32-17)15-6-8-16(25)9-7-15/h2-12,26H,13H2,1H3/b18-12?,26-22+
• InChIKey: RAHRDEDEDIJCAX-ZGJLUQMNSA-N
• XLogP: 5.61
• TPSA: 91.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.95
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 2929335) is 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2ccc(-c3ccc(Cl)cc3)o2)C(=O)N=C2SC(COc3ccccc3C)=NN21.

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

The InChIKey is RAHRDEDEDIJCAX-ZGJLUQMNSA-N. The full InChI is InChI=1S/C24H17ClN4O3S/c1-14-4-2-3-5-19(14)31-13-21-28-29-22(26)18(23(30)27-24(29)33-21)12-17-10-11-20(32-17)15-6-8-16(25)9-7-15/h2-12,26H,13H2,1H3/b18-12?,26-22+.

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

6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 476.95 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(4-chlorophenyl)furan-2-yl]methylidene]-5-imino-2-[(2-methylphenoxy)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 2929335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).