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

C28H25IN2O5S — CID 126043766

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

methyl (2Z,5S)-2-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126043766) has the molecular formula C28H25IN2O5S and a molecular weight of 628.49 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2Z,5S)-2-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126043766
• Molecular Formula: C28H25IN2O5S
• Molecular Weight: 628.49 g/mol
• Exact Mass: 628.05
• IUPAC Name: methyl (2Z,5S)-2-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC
• InChI: InChI=1S/C28H25IN2O5S/c1-5-13-36-25-19(29)14-17(15-21(25)35-7-3)16-22-26(32)31-24(18-11-9-8-10-12-18)23(27(33)34-4)20(6-2)30-28(31)37-22/h1,8-12,14-16,24H,6-7,13H2,2-4H3/b22-16-/t24-/m0/s1
• InChIKey: NEAXCSSPEZDFBY-FOOJEKODSA-N
• XLogP: 3.81
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.49
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-2-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2Z,5S)-2-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126043766) is methyl (2Z,5S)-2-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2Z,5S)-2-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1c(I)cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc1OCC.

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

The InChIKey is NEAXCSSPEZDFBY-FOOJEKODSA-N. The full InChI is InChI=1S/C28H25IN2O5S/c1-5-13-36-25-19(29)14-17(15-21(25)35-7-3)16-22-26(32)31-24(18-11-9-8-10-12-18)23(27(33)34-4)20(6-2)30-28(31)37-22/h1,8-12,14-16,24H,6-7,13H2,2-4H3/b22-16-/t24-/m0/s1.

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

methyl (2Z,5S)-2-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 628.49 g/mol, XLogP of 3.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2Z,5S)-2-[(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126043766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).