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

C31H27N5O2S2 — CID 4920958

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

2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (PubChem CID 4920958) has the molecular formula C31H27N5O2S2 and a molecular weight of 565.72 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• PubChem CID: 4920958
• Molecular Formula: C31H27N5O2S2
• Molecular Weight: 565.72 g/mol
• Exact Mass: 565.16
• IUPAC Name: 2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
• SMILES: [H]/N=C1/C(=Cc2cn(CCCOc3ccccc3C)c3ccccc23)C(=O)N=C2SC(SCc3ccccc3)=NN21
• InChI: InChI=1S/C31H27N5O2S2/c1-21-10-5-8-15-27(21)38-17-9-16-35-19-23(24-13-6-7-14-26(24)35)18-25-28(32)36-30(33-29(25)37)40-31(34-36)39-20-22-11-3-2-4-12-22/h2-8,10-15,18-19,32H,9,16-17,20H2,1H3/b25-18?,32-28-
• InChIKey: INJUNGSWUDQFTG-PCRJCPDBSA-N
• XLogP: 6.93
• TPSA: 83.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.72
LogP ≤ 5	6.93
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': '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 2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one?

The IUPAC name of 2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one (CID 4920958) is 2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one.

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

The canonical SMILES for 2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is [H]/N=C1/C(=Cc2cn(CCCOc3ccccc3C)c3ccccc23)C(=O)N=C2SC(SCc3ccccc3)=NN21.

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

The InChIKey is INJUNGSWUDQFTG-PCRJCPDBSA-N. The full InChI is InChI=1S/C31H27N5O2S2/c1-21-10-5-8-15-27(21)38-17-9-16-35-19-23(24-13-6-7-14-26(24)35)18-25-28(32)36-30(33-29(25)37)40-31(34-36)39-20-22-11-3-2-4-12-22/h2-8,10-15,18-19,32H,9,16-17,20H2,1H3/b25-18?,32-28-.

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

2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one has a molecular weight of 565.72 g/mol, XLogP of 6.93, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzylsulfanyl-5-imino-6-[[1-[3-(2-methylphenoxy)propyl]indol-3-yl]methylidene]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one is sourced from PubChem (CID 4920958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).