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

C27H25BrN2O7S — CID 124543332

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

ethyl (2Z,5S)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543332) has the molecular formula C27H25BrN2O7S and a molecular weight of 601.48 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124543332
• Molecular Formula: C27H25BrN2O7S
• Molecular Weight: 601.48 g/mol
• Exact Mass: 600.06
• IUPAC Name: ethyl (2Z,5S)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C27H25BrN2O7S/c1-6-36-26(33)23-14(2)29-27-30(24(23)19-13-18(34-4)8-10-21(19)35-5)25(32)22(38-27)12-16-11-17(28)7-9-20(16)37-15(3)31/h7-13,24H,6H2,1-5H3/b22-12-/t24-/m0/s1
• InChIKey: RMENHDHXUIAIBU-IZBTWGKQSA-N
• XLogP: 3.50
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.48
LogP ≤ 5	3.50
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)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543332) is ethyl (2Z,5S)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)ccc3OC(C)=O)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

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

The InChIKey is RMENHDHXUIAIBU-IZBTWGKQSA-N. The full InChI is InChI=1S/C27H25BrN2O7S/c1-6-36-26(33)23-14(2)29-27-30(24(23)19-13-18(34-4)8-10-21(19)35-5)25(32)22(38-27)12-16-11-17(28)7-9-20(16)37-15(3)31/h7-13,24H,6H2,1-5H3/b22-12-/t24-/m0/s1.

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

ethyl (2Z,5S)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 601.48 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(2-acetyloxy-5-bromophenyl)methylidene]-5-(2,5-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).