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

C30H34N2O6S — CID 126030170

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

ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126030170) has the molecular formula C30H34N2O6S and a molecular weight of 550.68 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126030170
• Molecular Formula: C30H34N2O6S
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.21
• IUPAC Name: ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C(C)C)c(OC)cc3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC
• InChI: InChI=1S/C30H34N2O6S/c1-9-38-29(34)26-18(5)31-30-32(27(26)22-15-20(35-6)10-11-23(22)36-7)28(33)25(39-30)14-19-13-21(16(2)3)24(37-8)12-17(19)4/h10-16,27H,9H2,1-8H3/b25-14+/t27-/m0/s1
• InChIKey: ICLMLGSLVJVTEC-XGLZOBASSA-N
• XLogP: 4.26
• TPSA: 88.35 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126030170) is ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(C(C)C)c(OC)cc3C)c(=O)n2[C@H]1c1cc(OC)ccc1OC.

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

The InChIKey is ICLMLGSLVJVTEC-XGLZOBASSA-N. The full InChI is InChI=1S/C30H34N2O6S/c1-9-38-29(34)26-18(5)31-30-32(27(26)22-15-20(35-6)10-11-23(22)36-7)28(33)25(39-30)14-19-13-21(16(2)3)24(37-8)12-17(19)4/h10-16,27H,9H2,1-8H3/b25-14+/t27-/m0/s1.

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

ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 550.68 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(2,5-dimethoxyphenyl)-2-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126030170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).