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

C27H27BrN2O4S — CID 126036713

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

methyl (2E,5S)-2-[(5-bromo-2-butoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126036713) has the molecular formula C27H27BrN2O4S and a molecular weight of 555.49 g/mol. Its IUPAC name is methyl (2E,5S)-2-[(5-bromo-2-butoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl (2E,5S)-2-[(5-bromo-2-butoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126036713
• Molecular Formula: C27H27BrN2O4S
• Molecular Weight: 555.49 g/mol
• Exact Mass: 554.09
• IUPAC Name: methyl (2E,5S)-2-[(5-bromo-2-butoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2
• InChI: InChI=1S/C27H27BrN2O4S/c1-4-6-14-34-21-13-12-19(28)15-18(21)16-22-25(31)30-24(17-10-8-7-9-11-17)23(26(32)33-3)20(5-2)29-27(30)35-22/h7-13,15-16,24H,4-6,14H2,1-3H3/b22-16+/t24-/m0/s1
• InChIKey: FBULCQALJAVFCT-KZVLXBEFSA-N
• XLogP: 4.74
• TPSA: 69.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.49
LogP ≤ 5	4.74
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 methyl (2E,5S)-2-[(5-bromo-2-butoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl (2E,5S)-2-[(5-bromo-2-butoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126036713) is methyl (2E,5S)-2-[(5-bromo-2-butoxyphenyl)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,5S)-2-[(5-bromo-2-butoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for methyl (2E,5S)-2-[(5-bromo-2-butoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCCOc1ccc(Br)cc1/C=c1/sc2n(c1=O)[C@@H](c1ccccc1)C(C(=O)OC)=C(CC)N=2.

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

The InChIKey is FBULCQALJAVFCT-KZVLXBEFSA-N. The full InChI is InChI=1S/C27H27BrN2O4S/c1-4-6-14-34-21-13-12-19(28)15-18(21)16-22-25(31)30-24(17-10-8-7-9-11-17)23(26(32)33-3)20(5-2)29-27(30)35-22/h7-13,15-16,24H,4-6,14H2,1-3H3/b22-16+/t24-/m0/s1.

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

methyl (2E,5S)-2-[(5-bromo-2-butoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 555.49 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S)-2-[(5-bromo-2-butoxyphenyl)methylidene]-7-ethyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126036713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).