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

C27H24N2O7S — CID 40831696

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

ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 40831696) has the molecular formula C27H24N2O7S and a molecular weight of 520.56 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 40831696
• Molecular Formula: C27H24N2O7S
• Molecular Weight: 520.56 g/mol
• Exact Mass: 520.13
• IUPAC Name: ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1
• InChI: InChI=1S/C27H24N2O7S/c1-5-34-26(33)23-15(2)28-27-29(24(23)19-8-12-21(13-9-19)36-17(4)31)25(32)22(37-27)14-18-6-10-20(11-7-18)35-16(3)30/h6-14,24H,5H2,1-4H3/b22-14-/t24-/m0/s1
• InChIKey: UZNIHDSUZYKAIC-YMSBRDKKSA-N
• XLogP: 2.65
• TPSA: 113.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.56
LogP ≤ 5	2.65
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 (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 40831696) is ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)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-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC(C)=O)cc3)c(=O)n2[C@H]1c1ccc(OC(C)=O)cc1.

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

The InChIKey is UZNIHDSUZYKAIC-YMSBRDKKSA-N. The full InChI is InChI=1S/C27H24N2O7S/c1-5-34-26(33)23-15(2)28-27-29(24(23)19-8-12-21(13-9-19)36-17(4)31)25(32)22(37-27)14-18-6-10-20(11-7-18)35-16(3)30/h6-14,24H,5H2,1-4H3/b22-14-/t24-/m0/s1.

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

ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 520.56 g/mol, XLogP of 2.65, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(4-acetyloxyphenyl)-2-[(4-acetyloxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 40831696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).