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

C27H25N5OS2 — CID 4889736

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

3-benzylsulfanyl-6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (PubChem CID 4889736) has the molecular formula C27H25N5OS2 and a molecular weight of 499.67 g/mol. Its IUPAC name is 3-benzylsulfanyl-6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 3-benzylsulfanyl-6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• PubChem CID: 4889736
• Molecular Formula: C27H25N5OS2
• Molecular Weight: 499.67 g/mol
• Exact Mass: 499.15
• IUPAC Name: 3-benzylsulfanyl-6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one
• SMILES: [H]/N=C1\C(=Cc2cc(C)n(-c3cccc(C)c3C)c2C)C(=O)N=C2SN=C(SCc3ccccc3)N21
• InChI: InChI=1S/C27H25N5OS2/c1-16-9-8-12-23(18(16)3)31-17(2)13-21(19(31)4)14-22-24(28)32-26(29-25(22)33)35-30-27(32)34-15-20-10-6-5-7-11-20/h5-14,28H,15H2,1-4H3/b22-14?,28-24+
• InChIKey: CJTLEWYOEWVWGY-MFZZGVMESA-N
• XLogP: 6.22
• TPSA: 73.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.67
LogP ≤ 5	6.22
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': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one?

The IUPAC name of 3-benzylsulfanyl-6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one (CID 4889736) is 3-benzylsulfanyl-6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one.

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

The canonical SMILES for 3-benzylsulfanyl-6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is [H]/N=C1\C(=Cc2cc(C)n(-c3cccc(C)c3C)c2C)C(=O)N=C2SN=C(SCc3ccccc3)N21.

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

The InChIKey is CJTLEWYOEWVWGY-MFZZGVMESA-N. The full InChI is InChI=1S/C27H25N5OS2/c1-16-9-8-12-23(18(16)3)31-17(2)13-21(19(31)4)14-22-24(28)32-26(29-25(22)33)35-30-27(32)34-15-20-10-6-5-7-11-20/h5-14,28H,15H2,1-4H3/b22-14?,28-24+.

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

3-benzylsulfanyl-6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one has a molecular weight of 499.67 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzylsulfanyl-6-[[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-5-imino-[1,2,4]thiadiazolo[4,5-a]pyrimidin-7-one is sourced from PubChem (CID 4889736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).