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

C29H30N2O5S — CID 126046510

About methyl (2Z,5S)-2-[(3-ethoxy-4-methoxy-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-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126046510) has the molecular formula C29H30N2O5S and a molecular weight of 518.64 g/mol. Its IUPAC name is methyl (2Z,5S)-2-[(3-ethoxy-4-methoxy-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-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126046510
• Molecular Formula: C29H30N2O5S
• Molecular Weight: 518.64 g/mol
• Exact Mass: 518.19
• IUPAC Name: methyl (2Z,5S)-2-[(3-ethoxy-4-methoxy-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(OCC)c1OC
• InChI: InChI=1S/C29H30N2O5S/c1-6-12-20-15-18(16-22(36-8-3)26(20)34-4)17-23-27(32)31-25(19-13-10-9-11-14-19)24(28(33)35-5)21(7-2)30-29(31)37-23/h6,9-11,13-17,25H,1,7-8,12H2,2-5H3/b23-17-/t25-/m0/s1
• InChIKey: HGYMDAZWELHEOL-PBMMVTTKSA-N
• XLogP: 3.93
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.64
LogP ≤ 5	3.93
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-ethoxy-4-methoxy-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-ethoxy-4-methoxy-5-prop-2-enylphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126046510) is methyl (2Z,5S)-2-[(3-ethoxy-4-methoxy-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-ethoxy-4-methoxy-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-ethoxy-4-methoxy-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(OCC)c1OC.

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

The InChIKey is HGYMDAZWELHEOL-PBMMVTTKSA-N. The full InChI is InChI=1S/C29H30N2O5S/c1-6-12-20-15-18(16-22(36-8-3)26(20)34-4)17-23-27(32)31-25(19-13-10-9-11-14-19)24(28(33)35-5)21(7-2)30-29(31)37-23/h6,9-11,13-17,25H,1,7-8,12H2,2-5H3/b23-17-/t25-/m0/s1.

What are the key properties of methyl (2Z,5S)-2-[(3-ethoxy-4-methoxy-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-ethoxy-4-methoxy-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 518.64 g/mol, XLogP of 3.93, 9 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-4-methoxy-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 126046510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).