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

C28H26ClN5O2S — CID 3628783

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

6-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 3628783) has the molecular formula C28H26ClN5O2S and a molecular weight of 532.07 g/mol. Its IUPAC name is 6-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 3628783
• Molecular Formula: C28H26ClN5O2S
• Molecular Weight: 532.07 g/mol
• Exact Mass: 531.15
• IUPAC Name: 6-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cn(CCOc3ccc(Cl)cc3)c3ccccc23)C(=O)N=C2SC(C3CCCCC3)=NN21
• InChI: InChI=1S/C28H26ClN5O2S/c29-20-10-12-21(13-11-20)36-15-14-33-17-19(22-8-4-5-9-24(22)33)16-23-25(30)34-28(31-26(23)35)37-27(32-34)18-6-2-1-3-7-18/h4-5,8-13,16-18,30H,1-3,6-7,14-15H2/b23-16?,30-25+
• InChIKey: NUTWONCCPQRLQG-LPEFVRKFSA-N
• XLogP: 6.57
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.07
LogP ≤ 5	6.57
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-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 6-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 3628783) is 6-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 6-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cn(CCOc3ccc(Cl)cc3)c3ccccc23)C(=O)N=C2SC(C3CCCCC3)=NN21.

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

The InChIKey is NUTWONCCPQRLQG-LPEFVRKFSA-N. The full InChI is InChI=1S/C28H26ClN5O2S/c29-20-10-12-21(13-11-20)36-15-14-33-17-19(22-8-4-5-9-24(22)33)16-23-25(30)34-28(31-26(23)35)37-27(32-34)18-6-2-1-3-7-18/h4-5,8-13,16-18,30H,1-3,6-7,14-15H2/b23-16?,30-25+.

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

6-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 532.07 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-[2-(4-chlorophenoxy)ethyl]indol-3-yl]methylidene]-2-cyclohexyl-5-imino-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 3628783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).