ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C28H27BrN2O6S — CID 126340922

About ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126340922) has the molecular formula C28H27BrN2O6S and a molecular weight of 599.50 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126340922
• Molecular Formula: C28H27BrN2O6S
• Molecular Weight: 599.50 g/mol
• Exact Mass: 598.08
• IUPAC Name: ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O
• InChI: InChI=1S/C28H27BrN2O6S/c1-6-8-18-11-16(12-21(36-5)25(18)32)13-22-26(33)31-24(17-9-10-20(35-4)19(29)14-17)23(27(34)37-7-2)15(3)30-28(31)38-22/h6,9-14,24,32H,1,7-8H2,2-5H3/b22-13+/t24-/m1/s1
• InChIKey: IMQSOMINTFLXSQ-LYRGBEMXSA-N
• XLogP: 4.01
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.50
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126340922) is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCc1cc(/C=c2/sc3n(c2=O)[C@H](c2ccc(OC)c(Br)c2)C(C(=O)OCC)=C(C)N=3)cc(OC)c1O.

What is the InChIKey of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is IMQSOMINTFLXSQ-LYRGBEMXSA-N. The full InChI is InChI=1S/C28H27BrN2O6S/c1-6-8-18-11-16(12-21(36-5)25(18)32)13-22-26(33)31-24(17-9-10-20(35-4)19(29)14-17)23(27(34)37-7-2)15(3)30-28(31)38-22/h6,9-14,24,32H,1,7-8H2,2-5H3/b22-13+/t24-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 599.50 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126340922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).