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

C34H25N3O8S — CID 4097651

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

ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4097651) has the molecular formula C34H25N3O8S and a molecular weight of 635.65 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4097651
• Molecular Formula: C34H25N3O8S
• Molecular Weight: 635.65 g/mol
• Exact Mass: 635.14
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(-c4cccc([N+](=O)[O-])c4C)o3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H25N3O8S/c1-3-42-33(39)29-30(20-8-5-4-6-9-20)35-34-36(31(29)21-12-14-26-27(16-21)44-18-43-26)32(38)28(46-34)17-22-13-15-25(45-22)23-10-7-11-24(19(23)2)37(40)41/h4-17,31H,3,18H2,1-2H3
• InChIKey: UZCUMVIVBUDTQD-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.65
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
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 5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4097651) is ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccc(-c4cccc([N+](=O)[O-])c4C)o3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is UZCUMVIVBUDTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25N3O8S/c1-3-42-33(39)29-30(20-8-5-4-6-9-20)35-34-36(31(29)21-12-14-26-27(16-21)44-18-43-26)32(38)28(46-34)17-22-13-15-25(45-22)23-10-7-11-24(19(23)2)37(40)41/h4-17,31H,3,18H2,1-2H3.

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

ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 635.65 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-3-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4097651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).