ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C30H33BrN2O4S — CID 3886412

About ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 3886412) has the molecular formula C30H33BrN2O4S and a molecular weight of 597.58 g/mol. Its IUPAC name is ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 3886412
• Molecular Formula: C30H33BrN2O4S
• Molecular Weight: 597.58 g/mol
• Exact Mass: 596.13
• IUPAC Name: ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(Br)cc1C=c1sc2n(c1=O)C(c1ccc(C(C)C)cc1)C(C(=O)OCC)=C(C)N=2
• InChI: InChI=1S/C30H33BrN2O4S/c1-6-8-15-37-24-14-13-23(31)16-22(24)17-25-28(34)33-27(21-11-9-20(10-12-21)18(3)4)26(29(35)36-7-2)19(5)32-30(33)38-25/h9-14,16-18,27H,6-8,15H2,1-5H3
• InChIKey: MACQKBBBAQPZGA-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.58
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 3886412) is ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(Br)cc1C=c1sc2n(c1=O)C(c1ccc(C(C)C)cc1)C(C(=O)OCC)=C(C)N=2.

What is the InChIKey of ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is MACQKBBBAQPZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33BrN2O4S/c1-6-8-15-37-24-14-13-23(31)16-22(24)17-25-28(34)33-27(21-11-9-20(10-12-21)18(3)4)26(29(35)36-7-2)19(5)32-30(33)38-25/h9-14,16-18,27H,6-8,15H2,1-5H3.

What are the key properties of ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 597.58 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5-bromo-2-butoxyphenyl)methylidene]-7-methyl-3-oxo-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 3886412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).