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

C27H20ClN3O6S — CID 2871111

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

ethyl 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2871111) has the molecular formula C27H20ClN3O6S and a molecular weight of 549.99 g/mol. Its IUPAC name is ethyl 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2871111
• Molecular Formula: C27H20ClN3O6S
• Molecular Weight: 549.99 g/mol
• Exact Mass: 549.08
• IUPAC Name: ethyl 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C27H20ClN3O6S/c1-3-36-26(33)23-15(2)29-27-30(24(23)16-7-5-4-6-8-16)25(32)22(38-27)14-18-10-12-21(37-18)19-11-9-17(28)13-20(19)31(34)35/h4-14,24H,3H2,1-2H3
• InChIKey: MSFRZACJETWNND-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 116.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.99
LogP ≤ 5	4.62
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 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2871111) is ethyl 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4ccc(Cl)cc4[N+](=O)[O-])o3)c(=O)n2C1c1ccccc1.

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

The InChIKey is MSFRZACJETWNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClN3O6S/c1-3-36-26(33)23-15(2)29-27-30(24(23)16-7-5-4-6-8-16)25(32)22(38-27)14-18-10-12-21(37-18)19-11-9-17(28)13-20(19)31(34)35/h4-14,24H,3H2,1-2H3.

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

ethyl 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 549.99 g/mol, XLogP of 4.62, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[5-(4-chloro-2-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2871111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).