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

C24H19BrN4O8S — CID 126152216

About ethyl (2E,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)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-2-hydroxy-5-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 126152216) has the molecular formula C24H19BrN4O8S and a molecular weight of 603.41 g/mol. Its IUPAC name is ethyl (2E,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)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-2-hydroxy-5-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 126152216
• Molecular Formula: C24H19BrN4O8S
• Molecular Weight: 603.41 g/mol
• Exact Mass: 602.01
• IUPAC Name: ethyl (2E,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)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([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1
• InChI: InChI=1S/C24H19BrN4O8S/c1-4-37-23(32)19-12(3)26-24-27(20(19)13-6-5-11(2)17(8-13)29(35)36)22(31)18(38-24)9-14-7-15(28(33)34)10-16(25)21(14)30/h5-10,20,30H,4H2,1-3H3/b18-9+/t20-/m0/s1
• InChIKey: QPXZTWBORSJRNJ-KYSILRCISA-N
• XLogP: 3.39
• TPSA: 167.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.41
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-2-hydroxy-5-nitrophenyl)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-2-hydroxy-5-nitrophenyl)methylidene]-7-methyl-5-(4-methyl-3-nitrophenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 126152216) is ethyl (2E,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)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-2-hydroxy-5-nitrophenyl)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-2-hydroxy-5-nitrophenyl)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([N+](=O)[O-])cc(Br)c3O)c(=O)n2[C@H]1c1ccc(C)c([N+](=O)[O-])c1.

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

The InChIKey is QPXZTWBORSJRNJ-KYSILRCISA-N. The full InChI is InChI=1S/C24H19BrN4O8S/c1-4-37-23(32)19-12(3)26-24-27(20(19)13-6-5-11(2)17(8-13)29(35)36)22(31)18(38-24)9-14-7-15(28(33)34)10-16(25)21(14)30/h5-10,20,30H,4H2,1-3H3/b18-9+/t20-/m0/s1.

What are the key properties of ethyl (2E,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)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-2-hydroxy-5-nitrophenyl)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 603.41 g/mol, XLogP of 3.39, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2E,5S)-2-[(3-bromo-2-hydroxy-5-nitrophenyl)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 126152216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).