ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C24H20ClN3O6S — CID 2860155

About ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2860155) has the molecular formula C24H20ClN3O6S and a molecular weight of 513.96 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2860155
• Molecular Formula: C24H20ClN3O6S
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.08
• IUPAC Name: ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2C1c1ccccc1Cl
• InChI: InChI=1S/C24H20ClN3O6S/c1-4-34-23(30)20-13(2)26-24-27(21(20)15-7-5-6-8-16(15)25)22(29)19(35-24)12-14-9-10-18(33-3)17(11-14)28(31)32/h5-12,21H,4H2,1-3H3
• InChIKey: KEHUXHQPWWQGQM-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 113.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.96
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2860155) is ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(OC)c([N+](=O)[O-])c3)c(=O)n2C1c1ccccc1Cl.

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

The InChIKey is KEHUXHQPWWQGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN3O6S/c1-4-34-23(30)20-13(2)26-24-27(21(20)15-7-5-6-8-16(15)25)22(29)19(35-24)12-14-9-10-18(33-3)17(11-14)28(31)32/h5-12,21H,4H2,1-3H3.

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

ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 513.96 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(2-chlorophenyl)-2-[(4-methoxy-3-nitrophenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2860155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).