ethyl (5R)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H19BrN2O4S2 — CID 129443113

About ethyl (5R)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (5R)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129443113) has the molecular formula C24H19BrN2O4S2 and a molecular weight of 543.46 g/mol. Its IUPAC name is ethyl (5R)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129443113
• Molecular Formula: C24H19BrN2O4S2
• Molecular Weight: 543.46 g/mol
• Exact Mass: 542.00
• IUPAC Name: ethyl (5R)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: C#CCOc1ccc(Br)cc1C=c1sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2
• InChI: InChI=1S/C24H19BrN2O4S2/c1-4-10-31-17-9-8-16(25)12-15(17)13-19-22(28)27-21(18-7-6-11-32-18)20(23(29)30-5-2)14(3)26-24(27)33-19/h1,6-9,11-13,21H,5,10H2,2-3H3/t21-/m0/s1
• InChIKey: LCMKORRIORPUCT-NRFANRHFSA-N
• XLogP: 3.63
• TPSA: 69.89 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.46
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129443113) is ethyl (5R)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is C#CCOc1ccc(Br)cc1C=c1sc2n(c1=O)[C@@H](c1cccs1)C(C(=O)OCC)=C(C)N=2.

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

The InChIKey is LCMKORRIORPUCT-NRFANRHFSA-N. The full InChI is InChI=1S/C24H19BrN2O4S2/c1-4-10-31-17-9-8-16(25)12-15(17)13-19-22(28)27-21(18-7-6-11-32-18)20(23(29)30-5-2)14(3)26-24(27)33-19/h1,6-9,11-13,21H,5,10H2,2-3H3/t21-/m0/s1.

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

ethyl (5R)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 543.46 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]-7-methyl-3-oxo-5-thiophen-2-yl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129443113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).