[2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

C26H20N4O4S2 — CID 3969878

About [2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate

[2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 3969878) has the molecular formula C26H20N4O4S2 and a molecular weight of 516.60 g/mol. Its IUPAC name is [2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
• PubChem CID: 3969878
• Molecular Formula: C26H20N4O4S2
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.09
• IUPAC Name: [2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate
• SMILES: [H]/N=C1\C(=Cc2ccccc2OS(=O)(=O)c2ccc(C)cc2)C(=O)N=C2SC(c3ccc(C)cc3)=NN21
• InChI: InChI=1S/C26H20N4O4S2/c1-16-7-11-18(12-8-16)25-29-30-23(27)21(24(31)28-26(30)35-25)15-19-5-3-4-6-22(19)34-36(32,33)20-13-9-17(2)10-14-20/h3-15,27H,1-2H3/b21-15?,27-23+
• InChIKey: ONAXKDBZXOTTSB-HCVGOVOBSA-N
• XLogP: 4.74
• TPSA: 112.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	4.74
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'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate (CID 3969878) is [2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate.

What is the SMILES notation for [2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?

The canonical SMILES for [2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is [H]/N=C1\C(=Cc2ccccc2OS(=O)(=O)c2ccc(C)cc2)C(=O)N=C2SC(c3ccc(C)cc3)=NN21.

What is the InChIKey of [2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?

The InChIKey is ONAXKDBZXOTTSB-HCVGOVOBSA-N. The full InChI is InChI=1S/C26H20N4O4S2/c1-16-7-11-18(12-8-16)25-29-30-23(27)21(24(31)28-26(30)35-25)15-19-5-3-4-6-22(19)34-36(32,33)20-13-9-17(2)10-14-20/h3-15,27H,1-2H3/b21-15?,27-23+.

What are the key properties of [2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate?

[2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 516.60 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[5-imino-2-(4-methylphenyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 3969878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).