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

C33H30I2N2O6S — CID 124586311

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

ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124586311) has the molecular formula C33H30I2N2O6S and a molecular weight of 836.49 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-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-phenylmethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124586311
• Molecular Formula: C33H30I2N2O6S
• Molecular Weight: 836.49 g/mol
• Exact Mass: 835.99
• IUPAC Name: ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-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(OCc4ccccc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1
• InChI: InChI=1S/C33H30I2N2O6S/c1-5-41-26-17-22(12-13-25(26)40-4)29-28(32(39)42-6-2)19(3)36-33-37(29)31(38)27(44-33)16-21-14-23(34)30(24(35)15-21)43-18-20-10-8-7-9-11-20/h7-17,29H,5-6,18H2,1-4H3/b27-16-/t29-/m1/s1
• InChIKey: JMBAQGLRYVJWPN-YVBHXKDBSA-N
• XLogP: 5.99
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	836.49
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-phenylmethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-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-phenylmethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124586311) is ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-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-phenylmethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-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-phenylmethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-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(OCc4ccccc4)c(I)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OCC)c1.

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

The InChIKey is JMBAQGLRYVJWPN-YVBHXKDBSA-N. The full InChI is InChI=1S/C33H30I2N2O6S/c1-5-41-26-17-22(12-13-25(26)40-4)29-28(32(39)42-6-2)19(3)36-33-37(29)31(38)27(44-33)16-21-14-23(34)30(24(35)15-21)43-18-20-10-8-7-9-11-20/h7-17,29H,5-6,18H2,1-4H3/b27-16-/t29-/m1/s1.

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

ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 836.49 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(3-ethoxy-4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124586311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).