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

C24H24N4O5S2 — CID 6070572

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

[2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (PubChem CID 6070572) has the molecular formula C24H24N4O5S2 and a molecular weight of 512.61 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
• PubChem CID: 6070572
• Molecular Formula: C24H24N4O5S2
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.12
• IUPAC Name: [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
• SMILES: [H]/N=C1C(=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OCC)c2)/C(=O)N=C2SC(C(C)C)=NN2/1
• InChI: InChI=1S/C24H24N4O5S2/c1-5-32-20-13-16(8-11-19(20)33-35(30,31)17-9-6-15(4)7-10-17)12-18-21(25)28-24(26-22(18)29)34-23(27-28)14(2)3/h6-14,25H,5H2,1-4H3/b18-12-,25-21-
• InChIKey: QCJXVXBCSPXMAD-MXQULWKESA-N
• XLogP: 4.44
• TPSA: 121.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.44
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': '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-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate?

The IUPAC name of [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate (CID 6070572) is [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate.

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

The canonical SMILES for [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is [H]/N=C1C(=C/c2ccc(OS(=O)(=O)c3ccc(C)cc3)c(OCC)c2)/C(=O)N=C2SC(C(C)C)=NN2/1.

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

The InChIKey is QCJXVXBCSPXMAD-MXQULWKESA-N. The full InChI is InChI=1S/C24H24N4O5S2/c1-5-32-20-13-16(8-11-19(20)33-35(30,31)17-9-6-15(4)7-10-17)12-18-21(25)28-24(26-22(18)29)34-23(27-28)14(2)3/h6-14,25H,5H2,1-4H3/b18-12-,25-21-.

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

[2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate has a molecular weight of 512.61 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-ethoxy-4-[(Z)-(5-imino-7-oxo-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenyl] 4-methylbenzenesulfonate is sourced from PubChem (CID 6070572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).