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

C29H30N2O6S — CID 98094250

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

ethyl (2Z,5S)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98094250) has the molecular formula C29H30N2O6S and a molecular weight of 534.63 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98094250
• Molecular Formula: C29H30N2O6S
• Molecular Weight: 534.63 g/mol
• Exact Mass: 534.18
• IUPAC Name: ethyl (2Z,5S)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OC)c4)c(=O)n32)cc1OCC
• InChI: InChI=1S/C29H30N2O6S/c1-6-14-37-22-13-12-20(17-23(22)35-7-2)26-25(28(33)36-8-3)18(4)30-29-31(26)27(32)24(38-29)16-19-10-9-11-21(15-19)34-5/h6,9-13,15-17,26H,1,7-8,14H2,2-5H3/b24-16-/t26-/m0/s1
• InChIKey: FLVPRADAJAMNHK-SJJVXOANSA-N
• XLogP: 3.77
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.63
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	0
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 (2Z,5S)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98094250) is ethyl (2Z,5S)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1ccc([C@H]2C(C(=O)OCC)=C(C)N=c3s/c(=C\c4cccc(OC)c4)c(=O)n32)cc1OCC.

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

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

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

ethyl (2Z,5S)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-methoxyphenyl)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 3.77, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(3-methoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98094250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).