5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

C28H22N6O2S — CID 5032823

About 5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 5032823) has the molecular formula C28H22N6O2S and a molecular weight of 506.59 g/mol. Its IUPAC name is 5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 5032823
• Molecular Formula: C28H22N6O2S
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.15
• IUPAC Name: 5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cn(CCOc3cccc(C)c3)c3ccccc23)C(=O)N=C2SC(c3cccnc3)=NN21
• InChI: InChI=1S/C28H22N6O2S/c1-18-6-4-8-21(14-18)36-13-12-33-17-20(22-9-2-3-10-24(22)33)15-23-25(29)34-28(31-26(23)35)37-27(32-34)19-7-5-11-30-16-19/h2-11,14-17,29H,12-13H2,1H3/b23-15?,29-25+
• InChIKey: SLKFQGLYWSMZOO-IUYUJXFOSA-N
• XLogP: 5.09
• TPSA: 95.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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 5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 5032823) is 5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cn(CCOc3cccc(C)c3)c3ccccc23)C(=O)N=C2SC(c3cccnc3)=NN21.

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

The InChIKey is SLKFQGLYWSMZOO-IUYUJXFOSA-N. The full InChI is InChI=1S/C28H22N6O2S/c1-18-6-4-8-21(14-18)36-13-12-33-17-20(22-9-2-3-10-24(22)33)15-23-25(29)34-28(31-26(23)35)37-27(32-34)19-7-5-11-30-16-19/h2-11,14-17,29H,12-13H2,1H3/b23-15?,29-25+.

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

5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 506.59 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-imino-6-[[1-[2-(3-methylphenoxy)ethyl]indol-3-yl]methylidene]-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 5032823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).