ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C36H34I2N2O8S — CID 126039740

About ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126039740) has the molecular formula C36H34I2N2O8S and a molecular weight of 908.55 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126039740
• Molecular Formula: C36H34I2N2O8S
• Molecular Weight: 908.55 g/mol
• Exact Mass: 908.01
• IUPAC Name: ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C)c4)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1
• InChI: InChI=1S/C36H34I2N2O8S/c1-6-45-28-17-24(11-12-27(28)47-19-30(41)44-5)32-31(35(43)46-7-2)21(4)39-36-40(32)34(42)29(49-36)16-23-14-25(37)33(26(38)15-23)48-18-22-10-8-9-20(3)13-22/h8-17,32H,6-7,18-19H2,1-5H3/b29-16-/t32-/m1/s1
• InChIKey: KYXCJHPKESUSET-BQCQJZCVSA-N
• XLogP: 5.85
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	908.55
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126039740) is ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(I)c(OCc4cccc(C)c4)c(I)c3)c(=O)n2[C@@H]1c1ccc(OCC(=O)OC)c(OCC)c1.

What is the InChIKey of ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is KYXCJHPKESUSET-BQCQJZCVSA-N. The full InChI is InChI=1S/C36H34I2N2O8S/c1-6-45-28-17-24(11-12-27(28)47-19-30(41)44-5)32-31(35(43)46-7-2)21(4)39-36-40(32)34(42)29(49-36)16-23-14-25(37)33(26(38)15-23)48-18-22-10-8-9-20(3)13-22/h8-17,32H,6-7,18-19H2,1-5H3/b29-16-/t32-/m1/s1.

What are the key properties of ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 908.55 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-[3-ethoxy-4-(2-methoxy-2-oxoethoxy)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126039740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).