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

C28H28N2O5S — CID 126047751

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

methyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126047751) has the molecular formula C28H28N2O5S and a molecular weight of 504.61 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)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-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126047751
• Molecular Formula: C28H28N2O5S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.17
• IUPAC Name: methyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OC)c1OC
• InChI: InChI=1S/C28H28N2O5S/c1-6-11-19-14-17(15-21(33-3)25(19)34-4)16-22-26(31)30-24(18-12-9-8-10-13-18)23(27(32)35-5)20(7-2)29-28(30)36-22/h6,8-10,12-16,24H,1,7,11H2,2-5H3/b22-16-/t24-/m0/s1
• InChIKey: UYZGORKTQIVLDS-FOOJEKODSA-N
• XLogP: 3.54
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)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-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126047751) is methyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)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-[(3,4-dimethoxy-5-prop-2-enylphenyl)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-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2\sc3n(c2=O)[C@@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(OC)c1OC.

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

The InChIKey is UYZGORKTQIVLDS-FOOJEKODSA-N. The full InChI is InChI=1S/C28H28N2O5S/c1-6-11-19-14-17(15-21(33-3)25(19)34-4)16-22-26(31)30-24(18-12-9-8-10-13-18)23(27(32)35-5)20(7-2)29-28(30)36-22/h6,8-10,12-16,24H,1,7,11H2,2-5H3/b22-16-/t24-/m0/s1.

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

methyl (2Z,5S)-2-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 504.61 g/mol, XLogP of 3.54, 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-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126047751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).