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

C34H25N3O8S — CID 21207651

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

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207651) has the molecular formula C34H25N3O8S and a molecular weight of 635.65 g/mol. Its IUPAC name is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-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-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207651
• Molecular Formula: C34H25N3O8S
• Molecular Weight: 635.65 g/mol
• Exact Mass: 635.14
• IUPAC Name: ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-5-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=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2C1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C34H25N3O8S/c1-3-42-33(39)29-30(20-7-5-4-6-8-20)35-34-36(31(29)21-10-13-26-27(15-21)44-18-43-26)32(38)28(46-34)17-23-12-14-25(45-23)24-16-22(37(40)41)11-9-19(24)2/h4-17,31H,3,18H2,1-2H3/b28-17-
• InChIKey: MLKYKAOUYPXDPG-QRQIAZFYSA-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 (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-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-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207651) is ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-5-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 (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-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-methyl-5-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=c2s/c(=C\c3ccc(-c4cc([N+](=O)[O-])ccc4C)o3)c(=O)n2C1c1ccc2c(c1)OCO2.

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

The InChIKey is MLKYKAOUYPXDPG-QRQIAZFYSA-N. The full InChI is InChI=1S/C34H25N3O8S/c1-3-42-33(39)29-30(20-7-5-4-6-8-20)35-34-36(31(29)21-10-13-26-27(15-21)44-18-43-26)32(38)28(46-34)17-23-12-14-25(45-23)24-16-22(37(40)41)11-9-19(24)2/h4-17,31H,3,18H2,1-2H3/b28-17-.

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

ethyl (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-5-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 (2Z)-5-(1,3-benzodioxol-5-yl)-2-[[5-(2-methyl-5-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).