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

C32H28N2O7S — CID 129441952

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

ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129441952) has the molecular formula C32H28N2O7S and a molecular weight of 584.65 g/mol. Its IUPAC name is ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129441952
• Molecular Formula: C32H28N2O7S
• Molecular Weight: 584.65 g/mol
• Exact Mass: 584.16
• IUPAC Name: ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C32H28N2O7S/c1-5-39-31(36)27-28(19-9-7-6-8-10-19)33-32-34(29(27)20-11-12-22(37-3)23(14-20)38-4)30(35)26(42-32)16-21-15-25-24(13-18(21)2)40-17-41-25/h6-16,29H,5,17H2,1-4H3/t29-/m0/s1
• InChIKey: CTVVORCIBYCTAK-LJAQVGFWSA-N
• XLogP: 3.99
• TPSA: 97.58 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129441952) is ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(OC)c(OC)c1.

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

The InChIKey is CTVVORCIBYCTAK-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H28N2O7S/c1-5-39-31(36)27-28(19-9-7-6-8-10-19)33-32-34(29(27)20-11-12-22(37-3)23(14-20)38-4)30(35)26(42-32)16-21-15-25-24(13-18(21)2)40-17-41-25/h6-16,29H,5,17H2,1-4H3/t29-/m0/s1.

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

ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 584.65 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(3,4-dimethoxyphenyl)-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129441952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).