ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H22I2N2O5S — CID 126008210

About ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126008210) has the molecular formula C29H22I2N2O5S and a molecular weight of 764.38 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126008210
• Molecular Formula: C29H22I2N2O5S
• Molecular Weight: 764.38 g/mol
• Exact Mass: 763.93
• IUPAC Name: ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C29H22I2N2O5S/c1-3-38-28(36)23-24(16-8-5-4-6-9-16)32-29-33(25(23)17-10-7-11-20(13-17)37-2)27(35)22(39-29)14-18-12-19(30)15-21(31)26(18)34/h4-15,25,34H,3H2,1-2H3/b22-14-/t25-/m0/s1
• InChIKey: WSKMHDXTDBBKRA-GLSAMTQTSA-N
• XLogP: 4.86
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	764.38
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
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 (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126008210) is ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3cc(I)cc(I)c3O)c(=O)n2[C@H]1c1cccc(OC)c1.

What is the InChIKey of ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is WSKMHDXTDBBKRA-GLSAMTQTSA-N. The full InChI is InChI=1S/C29H22I2N2O5S/c1-3-38-28(36)23-24(16-8-5-4-6-9-16)32-29-33(25(23)17-10-7-11-20(13-17)37-2)27(35)22(39-29)14-18-12-19(30)15-21(31)26(18)34/h4-15,25,34H,3H2,1-2H3/b22-14-/t25-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 764.38 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(2-hydroxy-3,5-diiodophenyl)methylidene]-5-(3-methoxyphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126008210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).