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

C29H30N2O6S — CID 126008191

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

ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126008191) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126008191
• Molecular Formula: C29H30N2O6S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.18
• IUPAC Name: ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)ccc1O
• InChI: InChI=1S/C29H30N2O6S/c1-6-9-19-14-18(10-12-21(19)32)15-24-27(33)31-26(20-11-13-22(35-5)23(16-20)36-7-2)25(28(34)37-8-3)17(4)30-29(31)38-24/h6,10-16,26,32H,1,7-9H2,2-5H3/b24-15+/t26-/m0/s1
• InChIKey: WPZOIABKHPPXRM-GVMLUORFSA-N
• XLogP: 3.64
• TPSA: 99.35 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	534.63
LogP ≤ 5	3.64
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)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126008191) is ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2/sc3n(c2=O)[C@@H](c2ccc(OC)c(OCC)c2)C(C(=O)OCC)=C(C)N=3)ccc1O.

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

The InChIKey is WPZOIABKHPPXRM-GVMLUORFSA-N. The full InChI is InChI=1S/C29H30N2O6S/c1-6-9-19-14-18(10-12-21(19)32)15-24-27(33)31-26(20-11-13-22(35-5)23(16-20)36-7-2)25(28(34)37-8-3)17(4)30-29(31)38-24/h6,10-16,26,32H,1,7-9H2,2-5H3/b24-15+/t26-/m0/s1.

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

ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 534.63 g/mol, XLogP of 3.64, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(3-ethoxy-4-methoxyphenyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126008191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).