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

C32H29BrN2O5S — CID 99659519

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

ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 99659519) has the molecular formula C32H29BrN2O5S and a molecular weight of 633.56 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 99659519
• Molecular Formula: C32H29BrN2O5S
• Molecular Weight: 633.56 g/mol
• Exact Mass: 632.10
• IUPAC Name: ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1
• InChI: InChI=1S/C32H29BrN2O5S/c1-4-38-25-17-22(16-24(33)29(25)40-19-21-12-8-6-9-13-21)18-26-30(36)35-28(23-14-10-7-11-15-23)27(31(37)39-5-2)20(3)34-32(35)41-26/h6-18,28H,4-5,19H2,1-3H3/b26-18-/t28-/m0/s1
• InChIKey: LGRIXNXOTIYROS-OXWVMCNISA-N
• XLogP: 5.54
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 99659519) is ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3cc(Br)c(OCc4ccccc4)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1.

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

The InChIKey is LGRIXNXOTIYROS-OXWVMCNISA-N. The full InChI is InChI=1S/C32H29BrN2O5S/c1-4-38-25-17-22(16-24(33)29(25)40-19-21-12-8-6-9-13-21)18-26-30(36)35-28(23-14-10-7-11-15-23)27(31(37)39-5-2)20(3)34-32(35)41-26/h6-18,28H,4-5,19H2,1-3H3/b26-18-/t28-/m0/s1.

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

ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 633.56 g/mol, XLogP of 5.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 99659519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).