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

C27H25BrN2O5S — CID 126341789

About ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-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-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126341789) has the molecular formula C27H25BrN2O5S and a molecular weight of 569.48 g/mol. Its IUPAC name is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-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-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126341789
• Molecular Formula: C27H25BrN2O5S
• Molecular Weight: 569.48 g/mol
• Exact Mass: 568.07
• IUPAC Name: ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-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)ccc1O
• InChI: InChI=1S/C27H25BrN2O5S/c1-5-7-17-12-16(8-10-20(17)31)13-22-25(32)30-24(18-9-11-21(34-4)19(28)14-18)23(26(33)35-6-2)15(3)29-27(30)36-22/h5,8-14,24,31H,1,6-7H2,2-4H3/b22-13+/t24-/m1/s1
• InChIKey: LCUMYJAKRKKRFC-LYRGBEMXSA-N
• XLogP: 4.00
• TPSA: 90.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-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-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126341789) is ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-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-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-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)ccc1O.

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

The InChIKey is LCUMYJAKRKKRFC-LYRGBEMXSA-N. The full InChI is InChI=1S/C27H25BrN2O5S/c1-5-7-17-12-16(8-10-20(17)31)13-22-25(32)30-24(18-9-11-21(34-4)19(28)14-18)23(26(33)35-6-2)15(3)29-27(30)36-22/h5,8-14,24,31H,1,6-7H2,2-4H3/b22-13+/t24-/m1/s1.

What are the key properties of ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-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-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 569.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5R)-5-(3-bromo-4-methoxyphenyl)-2-[(4-hydroxy-3-prop-2-enylphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126341789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).