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

C24H20N2O6S — CID 1041903

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

ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1041903) has the molecular formula C24H20N2O6S and a molecular weight of 464.50 g/mol. Its IUPAC name is ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1041903
• Molecular Formula: C24H20N2O6S
• Molecular Weight: 464.50 g/mol
• Exact Mass: 464.10
• IUPAC Name: ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H20N2O6S/c1-3-30-23(29)20-13(2)25-24-26(21(20)15-8-9-17-18(10-15)32-12-31-17)22(28)19(33-24)11-14-6-4-5-7-16(14)27/h4-11,21,27H,3,12H2,1-2H3/t21-/m0/s1
• InChIKey: ZETMNFXFRLVPGZ-NRFANRHFSA-N
• XLogP: 2.23
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.50
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1041903) is ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-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-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccccc3O)c(=O)n2[C@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is ZETMNFXFRLVPGZ-NRFANRHFSA-N. The full InChI is InChI=1S/C24H20N2O6S/c1-3-30-23(29)20-13(2)25-24-26(21(20)15-8-9-17-18(10-15)32-12-31-17)22(28)19(33-24)11-14-6-4-5-7-16(14)27/h4-11,21,27H,3,12H2,1-2H3/t21-/m0/s1.

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

ethyl (5S)-5-(1,3-benzodioxol-5-yl)-2-[(2-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 464.50 g/mol, XLogP of 2.23, 4 rotatable bonds, 1 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-hydroxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1041903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).