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

C22H20N4O6S3 — CID 56727312

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

[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate (PubChem CID 56727312) has the molecular formula C22H20N4O6S3 and a molecular weight of 532.63 g/mol. Its IUPAC name is [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate
• PubChem CID: 56727312
• Molecular Formula: C22H20N4O6S3
• Molecular Weight: 532.63 g/mol
• Exact Mass: 532.05
• IUPAC Name: [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate
• SMILES: [H]/N=C1C(=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)/C(=O)N=C2SC(S(=O)(=O)CC(C)C)=NN2/1
• InChI: InChI=1S/C22H20N4O6S3/c1-14(2)13-34(28,29)22-25-26-19(23)18(20(27)24-21(26)33-22)12-15-8-10-16(11-9-15)32-35(30,31)17-6-4-3-5-7-17/h3-12,14,23H,13H2,1-2H3/b18-12-,23-19-
• InChIKey: VEQVFPGRJLUUBC-MEKYTMMYSA-N
• XLogP: 3.10
• TPSA: 146.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.63
LogP ≤ 5	3.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate?

The IUPAC name of [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate (CID 56727312) is [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate.

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

The canonical SMILES for [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate is [H]/N=C1C(=C/c2ccc(OS(=O)(=O)c3ccccc3)cc2)/C(=O)N=C2SC(S(=O)(=O)CC(C)C)=NN2/1.

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

The InChIKey is VEQVFPGRJLUUBC-MEKYTMMYSA-N. The full InChI is InChI=1S/C22H20N4O6S3/c1-14(2)13-34(28,29)22-25-26-19(23)18(20(27)24-21(26)33-22)12-15-8-10-16(11-9-15)32-35(30,31)17-6-4-3-5-7-17/h3-12,14,23H,13H2,1-2H3/b18-12-,23-19-.

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

[4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate has a molecular weight of 532.63 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[5-imino-2-(2-methylpropylsulfonyl)-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene]methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 56727312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).