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

C26H24N2O6S — CID 1027190

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

ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 1027190) has the molecular formula C26H24N2O6S and a molecular weight of 492.55 g/mol. Its IUPAC name is ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 1027190
• Molecular Formula: C26H24N2O6S
• Molecular Weight: 492.55 g/mol
• Exact Mass: 492.14
• IUPAC Name: ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1
• InChI: InChI=1S/C26H24N2O6S/c1-5-32-25(30)22-15(3)27-26-28(23(22)16-6-8-18(31-4)9-7-16)24(29)21(35-26)12-17-11-20-19(10-14(17)2)33-13-34-20/h6-12,23H,5,13H2,1-4H3/t23-/m0/s1
• InChIKey: AFTJTDQYCCAJIH-QHCPKHFHSA-N
• XLogP: 2.84
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.55
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 1027190) is ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3cc4c(cc3C)OCO4)c(=O)n2[C@H]1c1ccc(OC)cc1.

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

The InChIKey is AFTJTDQYCCAJIH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H24N2O6S/c1-5-32-25(30)22-15(3)27-26-28(23(22)16-6-8-18(31-4)9-7-16)24(29)21(35-26)12-17-11-20-19(10-14(17)2)33-13-34-20/h6-12,23H,5,13H2,1-4H3/t23-/m0/s1.

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

ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 492.55 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5S)-5-(4-methoxyphenyl)-7-methyl-2-[(6-methyl-1,3-benzodioxol-5-yl)methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 1027190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).