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

C36H27N3O8S — CID 4250781

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

ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 4250781) has the molecular formula C36H27N3O8S and a molecular weight of 661.69 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]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-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 4250781
• Molecular Formula: C36H27N3O8S
• Molecular Weight: 661.69 g/mol
• Exact Mass: 661.15
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccccc3OCc3ccc([N+](=O)[O-])cc3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H27N3O8S/c1-2-44-35(41)31-32(23-8-4-3-5-9-23)37-36-38(33(31)25-14-17-28-29(18-25)47-21-46-28)34(40)30(48-36)19-24-10-6-7-11-27(24)45-20-22-12-15-26(16-13-22)39(42)43/h3-19,33H,2,20-21H2,1H3
• InChIKey: FQORPOTYDJXCGX-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 131.49 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	661.69
LogP ≤ 5	5.15
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-[[2-[(4-nitrophenyl)methoxy]phenyl]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-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 4250781) is ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]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-[[2-[(4-nitrophenyl)methoxy]phenyl]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-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2sc(=Cc3ccccc3OCc3ccc([N+](=O)[O-])cc3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is FQORPOTYDJXCGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27N3O8S/c1-2-44-35(41)31-32(23-8-4-3-5-9-23)37-36-38(33(31)25-14-17-28-29(18-25)47-21-46-28)34(40)30(48-36)19-24-10-6-7-11-27(24)45-20-22-12-15-26(16-13-22)39(42)43/h3-19,33H,2,20-21H2,1H3.

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

ethyl 5-(1,3-benzodioxol-5-yl)-2-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 661.69 g/mol, XLogP of 5.15, 9 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-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 4250781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).