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

C30H26BrN3O7S — CID 126046835

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

propan-2-yl (2E,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126046835) has the molecular formula C30H26BrN3O7S and a molecular weight of 652.52 g/mol. Its IUPAC name is propan-2-yl (2E,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (2E,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126046835
• Molecular Formula: C30H26BrN3O7S
• Molecular Weight: 652.52 g/mol
• Exact Mass: 651.07
• IUPAC Name: propan-2-yl (2E,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5ccc([N+](=O)[O-])cc5Br)o4)c(=O)n32)cc1
• InChI: InChI=1S/C30H26BrN3O7S/c1-5-39-20-9-6-18(7-10-20)27-26(29(36)40-16(2)3)17(4)32-30-33(27)28(35)25(42-30)15-21-11-13-24(41-21)22-12-8-19(34(37)38)14-23(22)31/h6-16,27H,5H2,1-4H3/b25-15+/t27-/m0/s1
• InChIKey: UCYZGVLSCZLZJK-FQKMCRJQSA-N
• XLogP: 5.52
• TPSA: 126.17 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.52
LogP ≤ 5	5.52
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 propan-2-yl (2E,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of propan-2-yl (2E,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126046835) is propan-2-yl (2E,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for propan-2-yl (2E,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccc([C@H]2C(C(=O)OC(C)C)=C(C)N=c3s/c(=C/c4ccc(-c5ccc([N+](=O)[O-])cc5Br)o4)c(=O)n32)cc1.

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

The InChIKey is UCYZGVLSCZLZJK-FQKMCRJQSA-N. The full InChI is InChI=1S/C30H26BrN3O7S/c1-5-39-20-9-6-18(7-10-20)27-26(29(36)40-16(2)3)17(4)32-30-33(27)28(35)25(42-30)15-21-11-13-24(41-21)22-12-8-19(34(37)38)14-23(22)31/h6-16,27H,5H2,1-4H3/b25-15+/t27-/m0/s1.

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

propan-2-yl (2E,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 652.52 g/mol, XLogP of 5.52, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2E,5S)-2-[[5-(2-bromo-4-nitrophenyl)furan-2-yl]methylidene]-5-(4-ethoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 126046835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).