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

C28H23BrN4O6S — CID 126097641

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

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126097641) has the molecular formula C28H23BrN4O6S and a molecular weight of 623.49 g/mol. Its IUPAC name is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126097641
• Molecular Formula: C28H23BrN4O6S
• Molecular Weight: 623.49 g/mol
• Exact Mass: 622.05
• IUPAC Name: ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1
• InChI: InChI=1S/C28H23BrN4O6S/c1-4-39-27(35)24-16(2)30-28-32(25(24)17-10-11-22(38-3)21(29)13-17)26(34)23(40-28)15-19-9-6-12-31(19)18-7-5-8-20(14-18)33(36)37/h5-15,25H,4H2,1-3H3/b23-15+/t25-/m0/s1
• InChIKey: SKLFMQYHLKCKMV-XXMKCSCWSA-N
• XLogP: 4.27
• TPSA: 117.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.49
LogP ≤ 5	4.27
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)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126097641) is ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C/c3cccn3-c3cccc([N+](=O)[O-])c3)c(=O)n2[C@H]1c1ccc(OC)c(Br)c1.

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

The InChIKey is SKLFMQYHLKCKMV-XXMKCSCWSA-N. The full InChI is InChI=1S/C28H23BrN4O6S/c1-4-39-27(35)24-16(2)30-28-32(25(24)17-10-11-22(38-3)21(29)13-17)26(34)23(40-28)15-19-9-6-12-31(19)18-7-5-8-20(14-18)33(36)37/h5-15,25H,4H2,1-3H3/b23-15+/t25-/m0/s1.

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

ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 623.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-5-(3-bromo-4-methoxyphenyl)-7-methyl-2-[[1-(3-nitrophenyl)pyrrol-2-yl]methylidene]-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126097641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).