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

C24H17N5O5S2 — CID 3559973

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

[4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate (PubChem CID 3559973) has the molecular formula C24H17N5O5S2 and a molecular weight of 519.56 g/mol. Its IUPAC name is [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
• PubChem CID: 3559973
• Molecular Formula: C24H17N5O5S2
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.07
• IUPAC Name: [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate
• SMILES: [H]/N=C1\C(=Cc2ccc(OS(=O)(=O)c3ccc(OC)cc3)cc2)C(=O)N=C2SC(c3cccnc3)=NN21
• InChI: InChI=1S/C24H17N5O5S2/c1-33-17-8-10-19(11-9-17)36(31,32)34-18-6-4-15(5-7-18)13-20-21(25)29-24(27-22(20)30)35-23(28-29)16-3-2-12-26-14-16/h2-14,25H,1H3/b20-13?,25-21+
• InChIKey: VXNLBGIIEMZSIZ-FIOCIPRISA-N
• XLogP: 3.53
• TPSA: 134.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	3.53
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-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate?

The IUPAC name of [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate (CID 3559973) is [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate.

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

The canonical SMILES for [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate is [H]/N=C1\C(=Cc2ccc(OS(=O)(=O)c3ccc(OC)cc3)cc2)C(=O)N=C2SC(c3cccnc3)=NN21.

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

The InChIKey is VXNLBGIIEMZSIZ-FIOCIPRISA-N. The full InChI is InChI=1S/C24H17N5O5S2/c1-33-17-8-10-19(11-9-17)36(31,32)34-18-6-4-15(5-7-18)13-20-21(25)29-24(27-22(20)30)35-23(28-29)16-3-2-12-26-14-16/h2-14,25H,1H3/b20-13?,25-21+.

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

[4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate has a molecular weight of 519.56 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(5-imino-7-oxo-2-pyridin-3-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methoxybenzenesulfonate is sourced from PubChem (CID 3559973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).