ethyl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H30N2O5S2 — CID 126001054

About ethyl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126001054) has the molecular formula C29H30N2O5S2 and a molecular weight of 550.70 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126001054
• Molecular Formula: C29H30N2O5S2
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.16
• IUPAC Name: ethyl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O
• InChI: InChI=1S/C29H30N2O5S2/c1-6-9-20-14-18(15-22(26(20)32)35-7-2)16-23-27(33)31-25(19-10-12-21(37-5)13-11-19)24(28(34)36-8-3)17(4)30-29(31)38-23/h6,10-16,25,32H,1,7-9H2,2-5H3/b23-16+/t25-/m0/s1
• InChIKey: FZIMPJCBKAWAQT-ZMIGGIFCSA-N
• XLogP: 4.35
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.70
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126001054) is ethyl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(SC)cc2)C(C(=O)OCC)=C(C)N=3)cc(OCC)c1O.

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

The InChIKey is FZIMPJCBKAWAQT-ZMIGGIFCSA-N. The full InChI is InChI=1S/C29H30N2O5S2/c1-6-9-20-14-18(15-22(26(20)32)35-7-2)16-23-27(33)31-25(19-10-12-21(37-5)13-11-19)24(28(34)36-8-3)17(4)30-29(31)38-23/h6,10-16,25,32H,1,7-9H2,2-5H3/b23-16+/t25-/m0/s1.

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

ethyl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 550.70 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3-ethoxy-4-hydroxy-5-prop-2-enylphenyl)methylidene]-7-methyl-5-(4-methylsulfanylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126001054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).