ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C29H32N2O7S — CID 124531521

About ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124531521) has the molecular formula C29H32N2O7S and a molecular weight of 552.65 g/mol. Its IUPAC name is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124531521
• Molecular Formula: C29H32N2O7S
• Molecular Weight: 552.65 g/mol
• Exact Mass: 552.19
• IUPAC Name: ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N1
• InChI: InChI=1S/C29H32N2O7S/c1-6-9-20-25(28(34)38-8-3)26(19-16-18(35-4)11-13-22(19)36-5)31-27(33)24(39-29(31)30-20)15-17-10-12-21(32)23(14-17)37-7-2/h10-16,26,32H,6-9H2,1-5H3/b24-15-/t26-/m0/s1
• InChIKey: BGPCIUBMCVPONC-RISWYLRJSA-N
• XLogP: 3.70
• TPSA: 108.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.65
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124531521) is ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)[C@H](c2cc(OC)ccc2OC)n2c(s/c(=C\c3ccc(O)c(OCC)c3)c2=O)=N1.

What is the InChIKey of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is BGPCIUBMCVPONC-RISWYLRJSA-N. The full InChI is InChI=1S/C29H32N2O7S/c1-6-9-20-25(28(34)38-8-3)26(19-16-18(35-4)11-13-22(19)36-5)31-27(33)24(39-29(31)30-20)15-17-10-12-21(32)23(14-17)37-7-2/h10-16,26,32H,6-9H2,1-5H3/b24-15-/t26-/m0/s1.

What are the key properties of ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 552.65 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-5-(2,5-dimethoxyphenyl)-2-[(3-ethoxy-4-hydroxyphenyl)methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124531521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).