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

C23H23ClN4O2S — CID 6300922

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

(6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 6300922) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is (6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: (6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 6300922
• Molecular Formula: C23H23ClN4O2S
• Molecular Weight: 454.98 g/mol
• Exact Mass: 454.12
• IUPAC Name: (6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1C(=C\c2ccc(-c3cccc(Cl)c3)o2)/C(=O)N=C2SC(CCCCCCC)=NN2/1
• InChI: InChI=1S/C23H23ClN4O2S/c1-2-3-4-5-6-10-20-27-28-21(25)18(22(29)26-23(28)31-20)14-17-11-12-19(30-17)15-8-7-9-16(24)13-15/h7-9,11-14,25H,2-6,10H2,1H3/b18-14+,25-21-
• InChIKey: ZUPDWXIUYFLTSU-UKZWYBRJSA-N
• XLogP: 6.58
• TPSA: 82.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.98
LogP ≤ 5	6.58
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': 'Aliphatic_long_chain', '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 (6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of (6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 6300922) is (6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for (6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1C(=C\c2ccc(-c3cccc(Cl)c3)o2)/C(=O)N=C2SC(CCCCCCC)=NN2/1.

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

The InChIKey is ZUPDWXIUYFLTSU-UKZWYBRJSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-2-3-4-5-6-10-20-27-28-21(25)18(22(29)26-23(28)31-20)14-17-11-12-19(30-17)15-8-7-9-16(24)13-15/h7-9,11-14,25H,2-6,10H2,1H3/b18-14+,25-21-.

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

(6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 454.98 g/mol, XLogP of 6.58, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-6-[[5-(3-chlorophenyl)furan-2-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 6300922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).