ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C31H25BrN2O5S2 — CID 126004583

About ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126004583) has the molecular formula C31H25BrN2O5S2 and a molecular weight of 649.59 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126004583
• Molecular Formula: C31H25BrN2O5S2
• Molecular Weight: 649.59 g/mol
• Exact Mass: 648.04
• IUPAC Name: ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1ccc(SC)cc1
• InChI: InChI=1S/C31H25BrN2O5S2/c1-4-38-30(37)26-27(20-8-6-5-7-9-20)33-31-34(28(26)21-11-13-22(40-3)14-12-21)29(36)25(41-31)17-19-10-15-24(23(32)16-19)39-18(2)35/h5-17,28H,4H2,1-3H3/b25-17-/t28-/m0/s1
• InChIKey: PIVVLIGIZIWUGF-FBRKSOCZSA-N
• XLogP: 5.35
• TPSA: 86.96 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.59
LogP ≤ 5	5.35
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,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126004583) is ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(OC(C)=O)c(Br)c3)c(=O)n2[C@H]1c1ccc(SC)cc1.

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

The InChIKey is PIVVLIGIZIWUGF-FBRKSOCZSA-N. The full InChI is InChI=1S/C31H25BrN2O5S2/c1-4-38-30(37)26-27(20-8-6-5-7-9-20)33-31-34(28(26)21-11-13-22(40-3)14-12-21)29(36)25(41-31)17-19-10-15-24(23(32)16-19)39-18(2)35/h5-17,28H,4H2,1-3H3/b25-17-/t28-/m0/s1.

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

ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 649.59 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(4-acetyloxy-3-bromophenyl)methylidene]-5-(4-methylsulfanylphenyl)-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126004583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).