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

C28H27BrN2O8S — CID 124598920

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

ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598920) has the molecular formula C28H27BrN2O8S and a molecular weight of 631.50 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598920
• Molecular Formula: C28H27BrN2O8S
• Molecular Weight: 631.50 g/mol
• Exact Mass: 630.07
• IUPAC Name: ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(2,4-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)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC
• InChI: InChI=1S/C28H27BrN2O8S/c1-7-38-27(34)23-14(2)30-28-31(24(23)18-9-8-17(35-4)13-20(18)36-5)26(33)22(40-28)12-16-10-19(29)25(39-15(3)32)21(11-16)37-6/h8-13,24H,7H2,1-6H3/b22-12-/t24-/m0/s1
• InChIKey: QQKHFTODKFMULG-IZBTWGKQSA-N
• XLogP: 3.51
• TPSA: 114.65 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.50
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

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-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598920) is ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(2,4-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-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(2,4-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)c(OC(C)=O)c(OC)c3)c(=O)n2[C@H]1c1ccc(OC)cc1OC.

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

The InChIKey is QQKHFTODKFMULG-IZBTWGKQSA-N. The full InChI is InChI=1S/C28H27BrN2O8S/c1-7-38-27(34)23-14(2)30-28-31(24(23)18-9-8-17(35-4)13-20(18)36-5)26(33)22(40-28)12-16-10-19(29)25(39-15(3)32)21(11-16)37-6/h8-13,24H,7H2,1-6H3/b22-12-/t24-/m0/s1.

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

ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 631.50 g/mol, XLogP of 3.51, 8 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-5-(2,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).