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

C21H18N4O7S3 — CID 56726939

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

[4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 56726939) has the molecular formula C21H18N4O7S3 and a molecular weight of 534.60 g/mol. Its IUPAC name is [4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
• PubChem CID: 56726939
• Molecular Formula: C21H18N4O7S3
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.03
• IUPAC Name: [4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate
• SMILES: [H]/N=C1C(=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1
• InChI: InChI=1S/C21H18N4O7S3/c1-12-4-7-14(8-5-12)35(29,30)32-16-9-6-13(11-17(16)31-2)10-15-18(22)25-20(23-19(15)26)33-21(24-25)34(3,27)28/h4-11,22H,1-3H3/b15-10-,22-18-
• InChIKey: HXFMDZSREZEIBE-QPEJOODUSA-N
• XLogP: 2.39
• TPSA: 155.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate?

The IUPAC name of [4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate (CID 56726939) is [4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is [H]/N=C1C(=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(S(C)(=O)=O)=NN2/1.

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

The InChIKey is HXFMDZSREZEIBE-QPEJOODUSA-N. The full InChI is InChI=1S/C21H18N4O7S3/c1-12-4-7-14(8-5-12)35(29,30)32-16-9-6-13(11-17(16)31-2)10-15-18(22)25-20(23-19(15)26)33-21(24-25)34(3,27)28/h4-11,22H,1-3H3/b15-10-,22-18-.

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

[4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 534.60 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-(5-imino-2-methylsulfonyl-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 56726939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).