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

C31H27N3O9S — CID 21208028

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

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21208028) has the molecular formula C31H27N3O9S and a molecular weight of 617.64 g/mol. Its IUPAC name is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21208028
• Molecular Formula: C31H27N3O9S
• Molecular Weight: 617.64 g/mol
• Exact Mass: 617.15
• IUPAC Name: ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCCC1=C(C(=O)OCC)C(c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c2=O)=N1
• InChI: InChI=1S/C31H27N3O9S/c1-4-6-21-27(30(36)40-5-2)28(17-7-11-23-25(13-17)42-16-41-23)33-29(35)26(44-31(33)32-21)15-19-9-12-22(43-19)20-10-8-18(34(37)38)14-24(20)39-3/h7-15,28H,4-6,16H2,1-3H3/b26-15-
• InChIKey: BQSNMEGQCUMAOC-YSMPRRRNSA-N
• XLogP: 4.48
• TPSA: 144.63 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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

The IUPAC name of ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21208028) is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCCC1=C(C(=O)OCC)C(c2ccc3c(c2)OCO3)n2c(s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4OC)o3)c2=O)=N1.

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

The InChIKey is BQSNMEGQCUMAOC-YSMPRRRNSA-N. The full InChI is InChI=1S/C31H27N3O9S/c1-4-6-21-27(30(36)40-5-2)28(17-7-11-23-25(13-17)42-16-41-23)33-29(35)26(44-31(33)32-21)15-19-9-12-22(43-19)20-10-8-18(34(37)38)14-24(20)39-3/h7-15,28H,4-6,16H2,1-3H3/b26-15-.

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

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 617.64 g/mol, XLogP of 4.48, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-propyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21208028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).