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

C25H19N5O5S2 — CID 2007576

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

[2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate (PubChem CID 2007576) has the molecular formula C25H19N5O5S2 and a molecular weight of 533.59 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate
• PubChem CID: 2007576
• Molecular Formula: C25H19N5O5S2
• Molecular Weight: 533.59 g/mol
• Exact Mass: 533.08
• IUPAC Name: [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate
• SMILES: [H]/N=C1C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OCC)c2)/C(=O)N=C2SC(c3cccnc3)=NN2/1
• InChI: InChI=1S/C25H19N5O5S2/c1-2-34-21-14-16(10-11-20(21)35-37(32,33)18-8-4-3-5-9-18)13-19-22(26)30-25(28-23(19)31)36-24(29-30)17-7-6-12-27-15-17/h3-15,26H,2H2,1H3/b19-13-,26-22-
• InChIKey: PODBFRLDDZGJIJ-NHTQPURVSA-N
• XLogP: 3.92
• TPSA: 134.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.59
LogP ≤ 5	3.92
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 [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate?

The IUPAC name of [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate (CID 2007576) is [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate.

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

The canonical SMILES for [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate is [H]/N=C1C(=C/c2ccc(OS(=O)(=O)c3ccccc3)c(OCC)c2)/C(=O)N=C2SC(c3cccnc3)=NN2/1.

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

The InChIKey is PODBFRLDDZGJIJ-NHTQPURVSA-N. The full InChI is InChI=1S/C25H19N5O5S2/c1-2-34-21-14-16(10-11-20(21)35-37(32,33)18-8-4-3-5-9-18)13-19-22(26)30-25(28-23(19)31)36-24(29-30)17-7-6-12-27-15-17/h3-15,26H,2H2,1H3/b19-13-,26-22-.

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

[2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate has a molecular weight of 533.59 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] benzenesulfonate is sourced from PubChem (CID 2007576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).