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

C30H31BrN2O7S — CID 129443945

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

ethyl (5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443945) has the molecular formula C30H31BrN2O7S and a molecular weight of 643.56 g/mol. Its IUPAC name is ethyl (5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443945
• Molecular Formula: C30H31BrN2O7S
• Molecular Weight: 643.56 g/mol
• Exact Mass: 642.10
• IUPAC Name: ethyl (5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C30H31BrN2O7S/c1-7-37-23-14-19(13-22(31)27(23)40-18(6)34)15-24-28(35)33-26(20-9-11-21(12-10-20)39-16(3)4)25(29(36)38-8-2)17(5)32-30(33)41-24/h9-16,26H,7-8H2,1-6H3/t26-/m0/s1
• InChIKey: QJEWYKBXTPNPJV-SANMLTNESA-N
• XLogP: 4.67
• TPSA: 105.42 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	643.56
LogP ≤ 5	4.67
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 (5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443945) is ethyl (5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc(Br)c(OC(C)=O)c(OCC)c3)c(=O)n2[C@H]1c1ccc(OC(C)C)cc1.

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

The InChIKey is QJEWYKBXTPNPJV-SANMLTNESA-N. The full InChI is InChI=1S/C30H31BrN2O7S/c1-7-37-23-14-19(13-22(31)27(23)40-18(6)34)15-24-28(35)33-26(20-9-11-21(12-10-20)39-16(3)4)25(29(36)38-8-2)17(5)32-30(33)41-24/h9-16,26H,7-8H2,1-6H3/t26-/m0/s1.

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

ethyl (5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 643.56 g/mol, XLogP of 4.67, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[(4-acetyloxy-3-bromo-5-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).