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

C34H32I2N2O6S — CID 126047929

About ethyl (2E,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126047929) has the molecular formula C34H32I2N2O6S and a molecular weight of 850.51 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126047929
• Molecular Formula: C34H32I2N2O6S
• Molecular Weight: 850.51 g/mol
• Exact Mass: 850.01
• IUPAC Name: ethyl (2E,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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)cc(I)c3OCc3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C34H32I2N2O6S/c1-6-42-33(40)29-20(4)37-34-38(30(29)22-12-13-26(44-19(2)3)27(15-22)41-5)32(39)28(45-34)16-23-14-24(35)17-25(36)31(23)43-18-21-10-8-7-9-11-21/h7-17,19,30H,6,18H2,1-5H3/b28-16+/t30-/m1/s1
• InChIKey: VZKOLUKSAFCAJC-PLMBTIQCSA-N
• XLogP: 6.38
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.51
LogP ≤ 5	6.38
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 (2E,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126047929) is ethyl (2E,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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-phenylmethoxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-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)cc(I)c3OCc3ccccc3)c(=O)n2[C@@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2E,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)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 VZKOLUKSAFCAJC-PLMBTIQCSA-N. The full InChI is InChI=1S/C34H32I2N2O6S/c1-6-42-33(40)29-20(4)37-34-38(30(29)22-12-13-26(44-19(2)3)27(15-22)41-5)32(39)28(45-34)16-23-14-24(35)17-25(36)31(23)43-18-21-10-8-7-9-11-21/h7-17,19,30H,6,18H2,1-5H3/b28-16+/t30-/m1/s1.

What are the key properties of ethyl (2E,5R)-2-[(3,5-diiodo-2-phenylmethoxyphenyl)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-phenylmethoxyphenyl)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 850.51 g/mol, XLogP of 6.38, 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-phenylmethoxyphenyl)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 126047929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).