ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H30N2O7S — CID 126038545

About ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126038545) has the molecular formula C29H30N2O7S and a molecular weight of 550.63 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126038545
• Molecular Formula: C29H30N2O7S
• Molecular Weight: 550.63 g/mol
• Exact Mass: 550.18
• IUPAC Name: ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1
• InChI: InChI=1S/C29H30N2O7S/c1-7-36-28(34)25-17(4)30-29-31(26(25)20-12-13-22(37-16(2)3)23(14-20)35-6)27(33)24(39-29)15-19-10-8-9-11-21(19)38-18(5)32/h8-16,26H,7H2,1-6H3/b24-15+/t26-/m0/s1
• InChIKey: IXCLAYDALQQKBU-GVMLUORFSA-N
• XLogP: 3.52
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.63
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126038545) is ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3ccccc3OC(C)=O)c(=O)n2[C@H]1c1ccc(OC(C)C)c(OC)c1.

What is the InChIKey of ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IXCLAYDALQQKBU-GVMLUORFSA-N. The full InChI is InChI=1S/C29H30N2O7S/c1-7-36-28(34)25-17(4)30-29-31(26(25)20-12-13-22(37-16(2)3)23(14-20)35-6)27(33)24(39-29)15-19-10-8-9-11-21(19)38-18(5)32/h8-16,26H,7H2,1-6H3/b24-15+/t26-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 550.63 g/mol, XLogP of 3.52, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(2-acetyloxyphenyl)methylidene]-5-(3-methoxy-4-propan-2-yloxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126038545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).