7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C24H22N6O4S2 — CID 46258195

About 7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 46258195) has the molecular formula C24H22N6O4S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is 7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

• Compound Name: 7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• PubChem CID: 46258195
• Molecular Formula: C24H22N6O4S2
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.11
• IUPAC Name: 7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
• SMILES: [H]/N=C1C(=C/c2ccc(OCc3cc(=O)n4nc(CC)sc4n3)c(OCC)c2)/C(=O)N=C2SC=C(C)N2/1
• InChI: InChI=1S/C24H22N6O4S2/c1-4-19-28-30-20(31)10-15(26-24(30)36-19)11-34-17-7-6-14(9-18(17)33-5-2)8-16-21(25)29-13(3)12-35-23(29)27-22(16)32/h6-10,12,25H,4-5,11H2,1-3H3/b16-8-,25-21-
• InChIKey: YPAHBTRIKMOWIZ-FXVXQPLBSA-N
• XLogP: 3.86
• TPSA: 122.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.86
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'}

Frequently Asked Questions

What is the IUPAC name of 7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?

The IUPAC name of 7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 46258195) is 7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

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

The canonical SMILES for 7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is [H]/N=C1C(=C/c2ccc(OCc3cc(=O)n4nc(CC)sc4n3)c(OCC)c2)/C(=O)N=C2SC=C(C)N2/1.

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

The InChIKey is YPAHBTRIKMOWIZ-FXVXQPLBSA-N. The full InChI is InChI=1S/C24H22N6O4S2/c1-4-19-28-30-20(31)10-15(26-24(30)36-19)11-34-17-7-6-14(9-18(17)33-5-2)8-16-21(25)29-13(3)12-35-23(29)27-22(16)32/h6-10,12,25H,4-5,11H2,1-3H3/b16-8-,25-21-.

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

7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 522.61 g/mol, XLogP of 3.86, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-ethoxy-4-[(Z)-(5-imino-3-methyl-7-oxo-[1,3]thiazolo[3,2-a]pyrimidin-6-ylidene)methyl]phenoxy]methyl]-2-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 46258195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).