ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C27H26BrN3O7S — CID 126146514

About ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126146514) has the molecular formula C27H26BrN3O7S and a molecular weight of 616.49 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126146514
• Molecular Formula: C27H26BrN3O7S
• Molecular Weight: 616.49 g/mol
• Exact Mass: 615.07
• IUPAC Name: ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H26BrN3O7S/c1-6-37-24-18(28)10-16(11-20(24)36-5)12-21-25(32)30-23(17-9-8-14(3)19(13-17)31(34)35)22(26(33)38-7-2)15(4)29-27(30)39-21/h8-13,23H,6-7H2,1-5H3/b21-12+/t23-/m0/s1
• InChIKey: GPQDAFVYIZCFSU-NWKGEQBZSA-N
• XLogP: 4.18
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.49
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126146514) is ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

What is the SMILES notation for ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cc(Br)c(OCC)c(OC)c3)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1.

What is the InChIKey of ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The InChIKey is GPQDAFVYIZCFSU-NWKGEQBZSA-N. The full InChI is InChI=1S/C27H26BrN3O7S/c1-6-37-24-18(28)10-16(11-20(24)36-5)12-21-25(32)30-23(17-9-8-14(3)19(13-17)31(34)35)22(26(33)38-7-2)15(4)29-27(30)39-21/h8-13,23H,6-7H2,1-5H3/b21-12+/t23-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 616.49 g/mol, XLogP of 4.18, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126146514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).