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

C21H18N4O6S3 — CID 46251909

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

[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 46251909) has the molecular formula C21H18N4O6S3 and a molecular weight of 518.60 g/mol. Its IUPAC name is [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
• PubChem CID: 46251909
• Molecular Formula: C21H18N4O6S3
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.04
• IUPAC Name: [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
• SMILES: [H]/N=C1C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1
• InChI: InChI=1S/C21H18N4O6S3/c1-3-33(27,28)21-24-32-20-23-19(26)17(18(22)25(20)21)12-14-6-8-15(9-7-14)31-34(29,30)16-10-4-13(2)5-11-16/h4-12,22H,3H2,1-2H3/b17-12-,22-18+
• InChIKey: VBBAYPQTSFDGOL-FHGNLUQBSA-N
• XLogP: 2.77
• TPSA: 146.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	2.77
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 46251909) is [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is [H]/N=C1C(=C\c2ccc(OS(=O)(=O)c3ccc(C)cc3)cc2)\C(=O)N=C2SN=C(S(=O)(=O)CC)N2\1.

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

The InChIKey is VBBAYPQTSFDGOL-FHGNLUQBSA-N. The full InChI is InChI=1S/C21H18N4O6S3/c1-3-33(27,28)21-24-32-20-23-19(26)17(18(22)25(20)21)12-14-6-8-15(9-7-14)31-34(29,30)16-10-4-13(2)5-11-16/h4-12,22H,3H2,1-2H3/b17-12-,22-18+.

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

[4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 518.60 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-(3-ethylsulfonyl-5-imino-7-oxo-[1,2,4]thiadiazolo[4,5-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 46251909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).