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

C27H28N2O6S — CID 26368099

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

ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 26368099) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 26368099
• Molecular Formula: C27H28N2O6S
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.17
• IUPAC Name: ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1
• InChI: InChI=1S/C27H28N2O6S/c1-6-34-19-11-9-18(10-12-19)24-23(26(31)35-7-2)16(3)28-27-29(24)25(30)22(36-27)15-17-8-13-20(32-4)21(14-17)33-5/h8-15,24H,6-7H2,1-5H3/b22-15-/t24-/m0/s1
• InChIKey: WHLRSCHFSJUROT-FCKOQQNDSA-N
• XLogP: 3.21
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.60
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 26368099) is ethyl (2Z,5S)-2-[(3,4-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 ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(OC)c(OC)c3)c(=O)n2[C@H]1c1ccc(OCC)cc1.

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

The InChIKey is WHLRSCHFSJUROT-FCKOQQNDSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-6-34-19-11-9-18(10-12-19)24-23(26(31)35-7-2)16(3)28-27-29(24)25(30)22(36-27)15-17-8-13-20(32-4)21(14-17)33-5/h8-15,24H,6-7H2,1-5H3/b22-15-/t24-/m0/s1.

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

ethyl (2Z,5S)-2-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 508.60 g/mol, XLogP of 3.21, 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-[(3,4-dimethoxyphenyl)methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 26368099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).