ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H30BrN3O5S — CID 124543622

About ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124543622) has the molecular formula C28H30BrN3O5S and a molecular weight of 600.54 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124543622
• Molecular Formula: C28H30BrN3O5S
• Molecular Weight: 600.54 g/mol
• Exact Mass: 599.11
• IUPAC Name: ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-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(Br)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1
• InChI: InChI=1S/C28H30BrN3O5S/c1-7-36-25-20(29)13-17(14-21(25)35-6)15-22-26(33)32-24(18-9-11-19(12-10-18)31(4)5)23(27(34)37-8-2)16(3)30-28(32)38-22/h9-15,24H,7-8H2,1-6H3/b22-15-/t24-/m1/s1
• InChIKey: ZLKCSIVQLOZNKI-DLBLZJNESA-N
• XLogP: 4.03
• TPSA: 82.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124543622) is ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-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(Br)c(OCC)c(OC)c3)c(=O)n2[C@@H]1c1ccc(N(C)C)cc1.

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

The InChIKey is ZLKCSIVQLOZNKI-DLBLZJNESA-N. The full InChI is InChI=1S/C28H30BrN3O5S/c1-7-36-25-20(29)13-17(14-21(25)35-6)15-22-26(33)32-24(18-9-11-19(12-10-18)31(4)5)23(27(34)37-8-2)16(3)30-28(32)38-22/h9-15,24H,7-8H2,1-6H3/b22-15-/t24-/m1/s1.

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

ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 600.54 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-5-[4-(dimethylamino)phenyl]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124543622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).