ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H23BrN2O6S — CID 129442491

About ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129442491) has the molecular formula C30H23BrN2O6S and a molecular weight of 619.49 g/mol. Its IUPAC name is ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129442491
• Molecular Formula: C30H23BrN2O6S
• Molecular Weight: 619.49 g/mol
• Exact Mass: 618.05
• IUPAC Name: ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(OC)ccc3Br)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H23BrN2O6S/c1-3-37-29(35)25-26(17-7-5-4-6-8-17)32-30-33(27(25)18-9-12-22-23(14-18)39-16-38-22)28(34)24(40-30)15-19-13-20(36-2)10-11-21(19)31/h4-15,27H,3,16H2,1-2H3/t27-/m0/s1
• InChIKey: HEFRRWFUJPENRB-MHZLTWQESA-N
• XLogP: 4.44
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.49
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129442491) is ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc(OC)ccc3Br)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

What is the InChIKey of ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is HEFRRWFUJPENRB-MHZLTWQESA-N. The full InChI is InChI=1S/C30H23BrN2O6S/c1-3-37-29(35)25-26(17-7-5-4-6-8-17)32-30-33(27(25)18-9-12-22-23(14-18)39-16-38-22)28(34)24(40-30)15-19-13-20(36-2)10-11-21(19)31/h4-15,27H,3,16H2,1-2H3/t27-/m0/s1.

What are the key properties of ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.49 g/mol, XLogP of 4.44, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-bromo-5-methoxyphenyl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129442491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).