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

C31H28N2O8S2 — CID 129441890

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

ethyl (5S)-2-[[2-(benzenesulfonyloxy)phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441890) has the molecular formula C31H28N2O8S2 and a molecular weight of 620.71 g/mol. Its IUPAC name is ethyl (5S)-2-[[2-(benzenesulfonyloxy)phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-2-[[2-(benzenesulfonyloxy)phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441890
• Molecular Formula: C31H28N2O8S2
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.13
• IUPAC Name: ethyl (5S)-2-[[2-(benzenesulfonyloxy)phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OS(=O)(=O)c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C31H28N2O8S2/c1-5-40-30(35)27-19(2)32-31-33(28(27)21-15-16-24(38-3)25(17-21)39-4)29(34)26(42-31)18-20-11-9-10-14-23(20)41-43(36,37)22-12-7-6-8-13-22/h6-18,28H,5H2,1-4H3/t28-/m0/s1
• InChIKey: CJVFUBDWGXPUHQ-NDEPHWFRSA-N
• XLogP: 3.58
• TPSA: 122.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-2-[[2-(benzenesulfonyloxy)phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441890) is ethyl (5S)-2-[[2-(benzenesulfonyloxy)phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-2-[[2-(benzenesulfonyloxy)phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3OS(=O)(=O)c3ccccc3)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is CJVFUBDWGXPUHQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H28N2O8S2/c1-5-40-30(35)27-19(2)32-31-33(28(27)21-15-16-24(38-3)25(17-21)39-4)29(34)26(42-31)18-20-11-9-10-14-23(20)41-43(36,37)22-12-7-6-8-13-22/h6-18,28H,5H2,1-4H3/t28-/m0/s1.

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

ethyl (5S)-2-[[2-(benzenesulfonyloxy)phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 620.71 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-2-[[2-(benzenesulfonyloxy)phenyl]methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).