ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H30I2N2O6S — CID 126040793

About ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040793) has the molecular formula C30H30I2N2O6S and a molecular weight of 800.45 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126040793
• Molecular Formula: C30H30I2N2O6S
• Molecular Weight: 800.45 g/mol
• Exact Mass: 799.99
• IUPAC Name: ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2
• InChI: InChI=1S/C30H30I2N2O6S/c1-7-11-39-27-19(12-20(31)15-21(27)32)14-24-28(35)34-26(18-9-10-22(40-16(3)4)23(13-18)37-6)25(29(36)38-8-2)17(5)33-30(34)41-24/h7,9-10,12-16,26H,1,8,11H2,2-6H3/b24-14+/t26-/m1/s1
• InChIKey: QLPGDCWJZWZUQG-JAYSWQADSA-N
• XLogP: 5.37
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.45
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040793) is ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(I)cc(I)cc1/C=c1/sc2n(c1=O)[C@H](c1ccc(OC(C)C)c(OC)c1)C(C(=O)OCC)=C(C)N=2.

What is the InChIKey of ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QLPGDCWJZWZUQG-JAYSWQADSA-N. The full InChI is InChI=1S/C30H30I2N2O6S/c1-7-11-39-27-19(12-20(31)15-21(27)32)14-24-28(35)34-26(18-9-10-22(40-16(3)4)23(13-18)37-6)25(29(36)38-8-2)17(5)33-30(34)41-24/h7,9-10,12-16,26H,1,8,11H2,2-6H3/b24-14+/t26-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 800.45 g/mol, XLogP of 5.37, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-2-[(3,5-diiodo-2-prop-2-enoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).