ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H26I2N2O4S2 — CID 126003656

About ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126003656) has the molecular formula C31H26I2N2O4S2 and a molecular weight of 808.50 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126003656
• Molecular Formula: C31H26I2N2O4S2
• Molecular Weight: 808.50 g/mol
• Exact Mass: 807.94
• IUPAC Name: ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-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)c(OCC)c(I)c3)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C31H26I2N2O4S2/c1-4-38-28-22(32)15-18(16-23(28)33)17-24-29(36)35-27(20-11-13-21(40-3)14-12-20)25(30(37)39-5-2)26(34-31(35)41-24)19-9-7-6-8-10-19/h6-17,27H,4-5H2,1-3H3/b24-17-/t27-/m0/s1
• InChIKey: QHEYTFDADIZROW-VEOZPNHKSA-N
• XLogP: 6.27
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.50
LogP ≤ 5	6.27
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 (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126003656) is ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-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)c(OCC)c(I)c3)c(=O)n2[C@H]1c1ccc(SC)cc1.

What is the InChIKey of ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is QHEYTFDADIZROW-VEOZPNHKSA-N. The full InChI is InChI=1S/C31H26I2N2O4S2/c1-4-38-28-22(32)15-18(16-23(28)33)17-24-29(36)35-27(20-11-13-21(40-3)14-12-20)25(30(37)39-5-2)26(34-31(35)41-24)19-9-7-6-8-10-19/h6-17,27H,4-5H2,1-3H3/b24-17-/t27-/m0/s1.

What are the key properties of ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 808.50 g/mol, XLogP of 6.27, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(4-ethoxy-3,5-diiodophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126003656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).