6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C28H28FN5OS — CID 3778218

About 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3778218) has the molecular formula C28H28FN5OS and a molecular weight of 501.63 g/mol. Its IUPAC name is 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3778218
• Molecular Formula: C28H28FN5OS
• Molecular Weight: 501.63 g/mol
• Exact Mass: 501.20
• IUPAC Name: 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cn(Cc3ccccc3F)c3ccccc23)C(=O)N=C2SC(CCCCCCC)=NN21
• InChI: InChI=1S/C28H28FN5OS/c1-2-3-4-5-6-15-25-32-34-26(30)22(27(35)31-28(34)36-25)16-20-18-33(24-14-10-8-12-21(20)24)17-19-11-7-9-13-23(19)29/h7-14,16,18,30H,2-6,15,17H2,1H3/b22-16?,30-26-
• InChIKey: GYFTWHAFQUIOQY-WRNLAWCOSA-N
• XLogP: 6.81
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.63
LogP ≤ 5	6.81
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 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3778218) is 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(Cc3ccccc3F)c3ccccc23)C(=O)N=C2SC(CCCCCCC)=NN21.

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

The InChIKey is GYFTWHAFQUIOQY-WRNLAWCOSA-N. The full InChI is InChI=1S/C28H28FN5OS/c1-2-3-4-5-6-15-25-32-34-26(30)22(27(35)31-28(34)36-25)16-20-18-33(24-14-10-8-12-21(20)24)17-19-11-7-9-13-23(19)29/h7-14,16,18,30H,2-6,15,17H2,1H3/b22-16?,30-26-.

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

6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 501.63 g/mol, XLogP of 6.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[(2-fluorophenyl)methyl]indol-3-yl]methylidene]-2-heptyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3778218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).