prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C26H23BrN2O5S — CID 2074985

About prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2074985) has the molecular formula C26H23BrN2O5S and a molecular weight of 555.45 g/mol. Its IUPAC name is prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2074985
• Molecular Formula: C26H23BrN2O5S
• Molecular Weight: 555.45 g/mol
• Exact Mass: 554.05
• IUPAC Name: prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C26H23BrN2O5S/c1-5-11-34-25(31)22-15(2)28-26-29(23(22)17-9-10-19(32-3)20(14-17)33-4)24(30)21(35-26)13-16-7-6-8-18(27)12-16/h5-10,12-14,23H,1,11H2,2-4H3/b21-13+/t23-/m1/s1
• InChIKey: XVDNLPRKKSQEHD-FJWZAKCXSA-N
• XLogP: 3.74
• TPSA: 79.12 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.45
LogP ≤ 5	3.74
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 prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2074985) is prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C=CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccc(Br)c3)c(=O)n2[C@@H]1c1ccc(OC)c(OC)c1.

What is the InChIKey of prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is XVDNLPRKKSQEHD-FJWZAKCXSA-N. The full InChI is InChI=1S/C26H23BrN2O5S/c1-5-11-34-25(31)22-15(2)28-26-29(23(22)17-9-10-19(32-3)20(14-17)33-4)24(30)21(35-26)13-16-7-6-8-18(27)12-16/h5-10,12-14,23H,1,11H2,2-4H3/b21-13+/t23-/m1/s1.

What are the key properties of prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 555.45 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (2E,5R)-2-[(3-bromophenyl)methylidene]-5-(3,4-dimethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2074985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).