ethyl (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate

C32H23N3O6S — CID 21207413

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

ethyl (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207413) has the molecular formula C32H23N3O6S and a molecular weight of 577.62 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207413
• Molecular Formula: C32H23N3O6S
• Molecular Weight: 577.62 g/mol
• Exact Mass: 577.13
• IUPAC Name: ethyl (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2C1c1ccccc1
• InChI: InChI=1S/C32H23N3O6S/c1-2-40-31(37)27-28(20-11-5-3-6-12-20)33-32-34(29(27)21-13-7-4-8-14-21)30(36)26(42-32)19-22-17-18-25(41-22)23-15-9-10-16-24(23)35(38)39/h3-19,29H,2H2,1H3/b26-19-
• InChIKey: XHZJGEQTYGTWPY-XHPQRKPJSA-N
• XLogP: 5.10
• TPSA: 116.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.62
LogP ≤ 5	5.10
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 (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207413) is ethyl (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2C1c1ccccc1.

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

The InChIKey is XHZJGEQTYGTWPY-XHPQRKPJSA-N. The full InChI is InChI=1S/C32H23N3O6S/c1-2-40-31(37)27-28(20-11-5-3-6-12-20)33-32-34(29(27)21-13-7-4-8-14-21)30(36)26(42-32)19-22-17-18-25(41-22)23-15-9-10-16-24(23)35(38)39/h3-19,29H,2H2,1H3/b26-19-.

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

ethyl (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 577.62 g/mol, XLogP of 5.10, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-5,7-diphenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).