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

C24H20ClN3O6S — CID 23904239

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

methyl 5-(4-chloro-3-nitrophenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 23904239) has the molecular formula C24H20ClN3O6S and a molecular weight of 513.96 g/mol. Its IUPAC name is methyl 5-(4-chloro-3-nitrophenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: methyl 5-(4-chloro-3-nitrophenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 23904239
• Molecular Formula: C24H20ClN3O6S
• Molecular Weight: 513.96 g/mol
• Exact Mass: 513.08
• IUPAC Name: methyl 5-(4-chloro-3-nitrophenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOc1ccccc1C=c1sc2n(c1=O)C(c1ccc(Cl)c([N+](=O)[O-])c1)C(C(=O)OC)=C(C)N=2
• InChI: InChI=1S/C24H20ClN3O6S/c1-4-34-18-8-6-5-7-14(18)12-19-22(29)27-21(15-9-10-16(25)17(11-15)28(31)32)20(23(30)33-3)13(2)26-24(27)35-19/h5-12,21H,4H2,1-3H3
• InChIKey: VANPRHLPIQLJEL-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 methyl 5-(4-chloro-3-nitrophenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of methyl 5-(4-chloro-3-nitrophenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 23904239) is methyl 5-(4-chloro-3-nitrophenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for methyl 5-(4-chloro-3-nitrophenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOc1ccccc1C=c1sc2n(c1=O)C(c1ccc(Cl)c([N+](=O)[O-])c1)C(C(=O)OC)=C(C)N=2.

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

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

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

methyl 5-(4-chloro-3-nitrophenyl)-2-[(2-ethoxyphenyl)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 methyl 5-(4-chloro-3-nitrophenyl)-2-[(2-ethoxyphenyl)methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 23904239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).