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

C21H18N4O7S3 — CID 56727276

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

[4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 56727276) has the molecular formula C21H18N4O7S3 and a molecular weight of 534.60 g/mol. Its IUPAC name is [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
• PubChem CID: 56727276
• Molecular Formula: C21H18N4O7S3
• Molecular Weight: 534.60 g/mol
• Exact Mass: 534.03
• IUPAC Name: [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
• SMILES: [H]/N=C1C(=C/c2ccc(OS(=O)(=O)c3ccc(OC)cc3)cc2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1
• InChI: InChI=1S/C21H18N4O7S3/c1-3-34(27,28)21-24-25-18(22)17(19(26)23-20(25)33-21)12-13-4-6-15(7-5-13)32-35(29,30)16-10-8-14(31-2)9-11-16/h4-12,22H,3H2,1-2H3/b17-12-,22-18-
• InChIKey: XUGUPWLCEFKMOR-RAHLPMSYSA-N
• XLogP: 2.47
• TPSA: 155.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.60
LogP ≤ 5	2.47
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)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate?

The IUPAC name of [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate (CID 56727276) is [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate.

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

The canonical SMILES for [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate is [H]/N=C1C(=C/c2ccc(OS(=O)(=O)c3ccc(OC)cc3)cc2)/C(=O)N=C2SC(S(=O)(=O)CC)=NN2/1.

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

The InChIKey is XUGUPWLCEFKMOR-RAHLPMSYSA-N. The full InChI is InChI=1S/C21H18N4O7S3/c1-3-34(27,28)21-24-25-18(22)17(19(26)23-20(25)33-21)12-13-4-6-15(7-5-13)32-35(29,30)16-10-8-14(31-2)9-11-16/h4-12,22H,3H2,1-2H3/b17-12-,22-18-.

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

[4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 534.60 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-(2-ethylsulfonyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 56727276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).