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

C34H27N3O8S — CID 21207804

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

ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207804) has the molecular formula C34H27N3O8S and a molecular weight of 637.67 g/mol. Its IUPAC name is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(2-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-(3,4-dimethoxyphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207804
• Molecular Formula: C34H27N3O8S
• Molecular Weight: 637.67 g/mol
• Exact Mass: 637.15
• IUPAC Name: ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(2-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(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2C1c1ccc(OC)c(OC)c1
• InChI: InChI=1S/C34H27N3O8S/c1-4-44-33(39)29-30(20-10-6-5-7-11-20)35-34-36(31(29)21-14-16-26(42-2)27(18-21)43-3)32(38)28(46-34)19-22-15-17-25(45-22)23-12-8-9-13-24(23)37(40)41/h5-19,31H,4H2,1-3H3/b28-19-
• InChIKey: WVLPIJZOJONSMV-USHMODERSA-N
• XLogP: 5.12
• TPSA: 135.40 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.67
LogP ≤ 5	5.12
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-(3,4-dimethoxyphenyl)-2-[[5-(2-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-(3,4-dimethoxyphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207804) is ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(2-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-(3,4-dimethoxyphenyl)-2-[[5-(2-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-(3,4-dimethoxyphenyl)-2-[[5-(2-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(-c4ccccc4[N+](=O)[O-])o3)c(=O)n2C1c1ccc(OC)c(OC)c1.

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

The InChIKey is WVLPIJZOJONSMV-USHMODERSA-N. The full InChI is InChI=1S/C34H27N3O8S/c1-4-44-33(39)29-30(20-10-6-5-7-11-20)35-34-36(31(29)21-14-16-26(42-2)27(18-21)43-3)32(38)28(46-34)19-22-15-17-25(45-22)23-12-8-9-13-24(23)37(40)41/h5-19,31H,4H2,1-3H3/b28-19-.

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

ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 637.67 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-5-(3,4-dimethoxyphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).