ethyl (2Z,5S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H30N2O6S — CID 98084732

About ethyl (2Z,5S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98084732) has the molecular formula C32H30N2O6S and a molecular weight of 570.67 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98084732
• Molecular Formula: C32H30N2O6S
• Molecular Weight: 570.67 g/mol
• Exact Mass: 570.18
• IUPAC Name: ethyl (2Z,5S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(C)=O)cc4)o3)c(=O)n2[C@H]1c1ccccc1OC(C)C
• InChI: InChI=1S/C32H30N2O6S/c1-6-38-31(37)28-19(4)33-32-34(29(28)24-9-7-8-10-26(24)39-18(2)3)30(36)27(41-32)17-23-15-16-25(40-23)22-13-11-21(12-14-22)20(5)35/h7-18,29H,6H2,1-5H3/b27-17-/t29-/m0/s1
• InChIKey: MLQJQDKHXKAMPL-PKYOQBLNSA-N
• XLogP: 5.05
• TPSA: 100.10 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.67
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98084732) is ethyl (2Z,5S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4ccc(C(C)=O)cc4)o3)c(=O)n2[C@H]1c1ccccc1OC(C)C.

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

The InChIKey is MLQJQDKHXKAMPL-PKYOQBLNSA-N. The full InChI is InChI=1S/C32H30N2O6S/c1-6-38-31(37)28-19(4)33-32-34(29(28)24-9-7-8-10-26(24)39-18(2)3)30(36)27(41-32)17-23-15-16-25(40-23)22-13-11-21(12-14-22)20(5)35/h7-18,29H,6H2,1-5H3/b27-17-/t29-/m0/s1.

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

ethyl (2Z,5S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 570.67 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[[5-(4-acetylphenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 98084732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).