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

C30H25N3O8S — CID 2871297

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

ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 2871297) has the molecular formula C30H25N3O8S and a molecular weight of 587.61 g/mol. Its IUPAC name is ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 2871297
• Molecular Formula: C30H25N3O8S
• Molecular Weight: 587.61 g/mol
• Exact Mass: 587.14
• IUPAC Name: ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H25N3O8S/c1-5-38-29(35)26-17(4)31-30-32(27(26)18-6-8-23-24(12-18)40-14-39-23)28(34)25(42-30)13-20-7-9-22(41-20)19-10-15(2)16(3)21(11-19)33(36)37/h6-13,27H,5,14H2,1-4H3
• InChIKey: UWDSRUBAXHRKDZ-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.61
LogP ≤ 5	4.31
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-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 2871297) is ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-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-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The canonical SMILES for ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2sc(=Cc3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is UWDSRUBAXHRKDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O8S/c1-5-38-29(35)26-17(4)31-30-32(27(26)18-6-8-23-24(12-18)40-14-39-23)28(34)25(42-30)13-20-7-9-22(41-20)19-10-15(2)16(3)21(11-19)33(36)37/h6-13,27H,5,14H2,1-4H3.

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

ethyl 5-(1,3-benzodioxol-5-yl)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 587.61 g/mol, XLogP of 4.31, 6 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-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 2871297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).