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

C31H26I2N2O5S — CID 124600469

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

ethyl (2E,5S)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124600469) has the molecular formula C31H26I2N2O5S and a molecular weight of 792.43 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3,5-diiodo-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,5S)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124600469
• Molecular Formula: C31H26I2N2O5S
• Molecular Weight: 792.43 g/mol
• Exact Mass: 791.97
• IUPAC Name: ethyl (2E,5S)-2-[(3,5-diiodo-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(I)c3)c(=O)n2[C@H]1c1ccccc1OC
• InChI: InChI=1S/C31H26I2N2O5S/c1-4-39-30(37)26-18(2)34-31-35(27(26)21-12-8-9-13-24(21)38-3)29(36)25(41-31)16-20-14-22(32)28(23(33)15-20)40-17-19-10-6-5-7-11-19/h5-16,27H,4,17H2,1-3H3/b25-16+/t27-/m0/s1
• InChIKey: KKDBCMJGCBIHSK-QPJBPQEWSA-N
• XLogP: 5.60
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.43
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(3,5-diiodo-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,5S)-2-[(3,5-diiodo-4-phenylmethoxyphenyl)methylidene]-5-(2-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124600469) is ethyl (2E,5S)-2-[(3,5-diiodo-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,5S)-2-[(3,5-diiodo-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,5S)-2-[(3,5-diiodo-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(I)c3)c(=O)n2[C@H]1c1ccccc1OC.

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

The InChIKey is KKDBCMJGCBIHSK-QPJBPQEWSA-N. The full InChI is InChI=1S/C31H26I2N2O5S/c1-4-39-30(37)26-18(2)34-31-35(27(26)21-12-8-9-13-24(21)38-3)29(36)25(41-31)16-20-14-22(32)28(23(33)15-20)40-17-19-10-6-5-7-11-19/h5-16,27H,4,17H2,1-3H3/b25-16+/t27-/m0/s1.

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

ethyl (2E,5S)-2-[(3,5-diiodo-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 792.43 g/mol, XLogP of 5.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3,5-diiodo-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 124600469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).