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

C29H32N2O6S — CID 98128979

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

ethyl (2Z,5S)-2-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 98128979) has the molecular formula C29H32N2O6S and a molecular weight of 536.65 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3-ethoxy-4-methoxyphenyl)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-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 98128979
• Molecular Formula: C29H32N2O6S
• Molecular Weight: 536.65 g/mol
• Exact Mass: 536.20
• IUPAC Name: ethyl (2Z,5S)-2-[(3-ethoxy-4-methoxyphenyl)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(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C
• InChI: InChI=1S/C29H32N2O6S/c1-7-35-23-15-19(13-14-22(23)34-6)16-24-27(32)31-26(20-11-9-10-12-21(20)37-17(3)4)25(28(33)36-8-2)18(5)30-29(31)38-24/h9-17,26H,7-8H2,1-6H3/b24-16-/t26-/m0/s1
• InChIKey: AQOQVUIEBGJQQR-SJJVXOANSA-N
• XLogP: 3.99
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.65
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5S)-2-[(3-ethoxy-4-methoxyphenyl)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-[(3-ethoxy-4-methoxyphenyl)methylidene]-7-methyl-3-oxo-5-(2-propan-2-yloxyphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 98128979) is ethyl (2Z,5S)-2-[(3-ethoxy-4-methoxyphenyl)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-[(3-ethoxy-4-methoxyphenyl)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-[(3-ethoxy-4-methoxyphenyl)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(OC)c(OCC)c3)c(=O)n2[C@H]1c1ccccc1OC(C)C.

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

The InChIKey is AQOQVUIEBGJQQR-SJJVXOANSA-N. The full InChI is InChI=1S/C29H32N2O6S/c1-7-35-23-15-19(13-14-22(23)34-6)16-24-27(32)31-26(20-11-9-10-12-21(20)37-17(3)4)25(28(33)36-8-2)18(5)30-29(31)38-24/h9-17,26H,7-8H2,1-6H3/b24-16-/t26-/m0/s1.

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

ethyl (2Z,5S)-2-[(3-ethoxy-4-methoxyphenyl)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 536.65 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5S)-2-[(3-ethoxy-4-methoxyphenyl)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 98128979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).