ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H33BrN2O6S — CID 124598062

About ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124598062) has the molecular formula C31H33BrN2O6S and a molecular weight of 641.58 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124598062
• Molecular Formula: C31H33BrN2O6S
• Molecular Weight: 641.58 g/mol
• Exact Mass: 640.12
• IUPAC Name: ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c2=O)=N1
• InChI: InChI=1S/C31H33BrN2O6S/c1-7-9-23-26(30(37)39-8-2)27(21-12-10-20(11-13-21)17(3)4)34-29(36)25(41-31(34)33-23)16-19-14-22(32)28(40-18(5)35)24(15-19)38-6/h10-17,27H,7-9H2,1-6H3/b25-16-/t27-/m1/s1
• InChIKey: FAERGKTYKGIHAX-ZGOFBEGVSA-N
• XLogP: 5.40
• TPSA: 96.19 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.58
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124598062) is ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@@H](c2ccc(C(C)C)cc2)n2c(s/c(=C\c3cc(Br)c(OC(C)=O)c(OC)c3)c2=O)=N1.

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

The InChIKey is FAERGKTYKGIHAX-ZGOFBEGVSA-N. The full InChI is InChI=1S/C31H33BrN2O6S/c1-7-9-23-26(30(37)39-8-2)27(21-12-10-20(11-13-21)17(3)4)34-29(36)25(41-31(34)33-23)16-19-14-22(32)28(40-18(5)35)24(15-19)38-6/h10-17,27H,7-9H2,1-6H3/b25-16-/t27-/m1/s1.

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

ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 641.58 g/mol, XLogP of 5.40, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(4-acetyloxy-3-bromo-5-methoxyphenyl)methylidene]-3-oxo-5-(4-propan-2-ylphenyl)-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124598062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).