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

C22H19IN4O5S2 — CID 6151672

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

[4-[(Z)-(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate (PubChem CID 6151672) has the molecular formula C22H19IN4O5S2 and a molecular weight of 610.46 g/mol. Its IUPAC name is [4-[(Z)-(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [4-[(Z)-(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
• PubChem CID: 6151672
• Molecular Formula: C22H19IN4O5S2
• Molecular Weight: 610.46 g/mol
• Exact Mass: 609.98
• IUPAC Name: [4-[(Z)-(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate
• SMILES: [H]/N=C1C(=C/c2cc(I)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(CC)=NN2/1
• InChI: InChI=1S/C22H19IN4O5S2/c1-4-18-26-27-20(24)15(21(28)25-22(27)33-18)9-13-10-16(23)19(17(11-13)31-3)32-34(29,30)14-7-5-12(2)6-8-14/h5-11,24H,4H2,1-3H3/b15-9-,24-20-
• InChIKey: HZWGZPGNCZFSSM-SRFKPHSRSA-N
• XLogP: 4.41
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.46
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate?

The IUPAC name of [4-[(Z)-(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate (CID 6151672) is [4-[(Z)-(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [4-[(Z)-(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate is [H]/N=C1C(=C/c2cc(I)c(OS(=O)(=O)c3ccc(C)cc3)c(OC)c2)/C(=O)N=C2SC(CC)=NN2/1.

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

The InChIKey is HZWGZPGNCZFSSM-SRFKPHSRSA-N. The full InChI is InChI=1S/C22H19IN4O5S2/c1-4-18-26-27-20(24)15(21(28)25-22(27)33-18)9-13-10-16(23)19(17(11-13)31-3)32-34(29,30)14-7-5-12(2)6-8-14/h5-11,24H,4H2,1-3H3/b15-9-,24-20-.

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

[4-[(Z)-(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate has a molecular weight of 610.46 g/mol, XLogP of 4.41, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-(2-ethyl-5-imino-7-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]-2-iodo-6-methoxyphenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6151672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).