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

C32H29IN2O6S — CID 124600472

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

ethyl (2E,5R)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600472) has the molecular formula C32H29IN2O6S and a molecular weight of 696.56 g/mol. Its IUPAC name is ethyl (2E,5R)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600472
• Molecular Formula: C32H29IN2O6S
• Molecular Weight: 696.56 g/mol
• Exact Mass: 696.08
• IUPAC Name: ethyl (2E,5R)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-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(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC
• InChI: InChI=1S/C32H29IN2O6S/c1-5-40-31(37)27-19(2)34-32-35(28(27)22-13-9-10-14-24(22)38-3)30(36)26(42-32)17-21-15-23(33)29(25(16-21)39-4)41-18-20-11-7-6-8-12-20/h6-17,28H,5,18H2,1-4H3/b26-17+/t28-/m1/s1
• InChIKey: FDOCPDOBDAUVKO-XQNWCSQWSA-N
• XLogP: 5.00
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	696.56
LogP ≤ 5	5.00
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-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600472) is ethyl (2E,5R)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-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-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-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(OC)c3)c(=O)n2[C@@H]1c1ccccc1OC.

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

The InChIKey is FDOCPDOBDAUVKO-XQNWCSQWSA-N. The full InChI is InChI=1S/C32H29IN2O6S/c1-5-40-31(37)27-19(2)34-32-35(28(27)22-13-9-10-14-24(22)38-3)30(36)26(42-32)17-21-15-23(33)29(25(16-21)39-4)41-18-20-11-7-6-8-12-20/h6-17,28H,5,18H2,1-4H3/b26-17+/t28-/m1/s1.

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

ethyl (2E,5R)-2-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 696.56 g/mol, XLogP of 5.00, 9 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-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124600472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).