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

C28H30N2O6S — CID 126040874

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

propan-2-yl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126040874) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126040874
• Molecular Formula: C28H30N2O6S
• Molecular Weight: 522.62 g/mol
• Exact Mass: 522.18
• IUPAC Name: propan-2-yl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)cc4OC)c(=O)n32)cc1
• InChI: InChI=1S/C28H30N2O6S/c1-7-35-20-11-8-18(9-12-20)25-24(27(32)36-16(2)3)17(4)29-28-30(25)26(31)23(37-28)14-19-10-13-21(33-5)15-22(19)34-6/h8-16,25H,7H2,1-6H3/b23-14+/t25-/m0/s1
• InChIKey: QOJHNYUGNIPOFB-ZDGAQAAHSA-N
• XLogP: 3.60
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of propan-2-yl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126040874) is propan-2-yl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(OC)cc4OC)c(=O)n32)cc1.

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

The InChIKey is QOJHNYUGNIPOFB-ZDGAQAAHSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-7-35-20-11-8-18(9-12-20)25-24(27(32)36-16(2)3)17(4)29-28-30(25)26(31)23(37-28)14-19-10-13-21(33-5)15-22(19)34-6/h8-16,25H,7H2,1-6H3/b23-14+/t25-/m0/s1.

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

propan-2-yl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 522.62 g/mol, XLogP of 3.60, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-2-[(2,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126040874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).