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

C27H25BrN2O5S — CID 126041280

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

methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126041280) has the molecular formula C27H25BrN2O5S and a molecular weight of 569.48 g/mol. Its IUPAC name is methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126041280
• Molecular Formula: C27H25BrN2O5S
• Molecular Weight: 569.48 g/mol
• Exact Mass: 568.07
• IUPAC Name: methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)cc1OC
• InChI: InChI=1S/C27H25BrN2O5S/c1-5-12-35-24-17(13-18(28)15-20(24)33-3)14-21-25(31)30-23(16-10-8-7-9-11-16)22(26(32)34-4)19(6-2)29-27(30)36-21/h5,7-11,13-15,23H,1,6,12H2,2-4H3/b21-14+/t23-/m1/s1
• InChIKey: OPUWAZBPPQWFTA-XOYGFPHKSA-N
• XLogP: 4.13
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.48
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
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 methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126041280) is methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOc1c(/C=c2/sc3n(c2=O)[C@H](c2ccccc2)C(C(=O)OC)=C(CC)N=3)cc(Br)cc1OC.

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

The InChIKey is OPUWAZBPPQWFTA-XOYGFPHKSA-N. The full InChI is InChI=1S/C27H25BrN2O5S/c1-5-12-35-24-17(13-18(28)15-20(24)33-3)14-21-25(31)30-23(16-10-8-7-9-11-16)22(26(32)34-4)19(6-2)29-27(30)36-21/h5,7-11,13-15,23H,1,6,12H2,2-4H3/b21-14+/t23-/m1/s1.

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

methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 569.48 g/mol, XLogP of 4.13, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5R)-2-[(5-bromo-3-methoxy-2-prop-2-enoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126041280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).