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

C35H29N3O6S — CID 21207629

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

ethyl (2Z)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 21207629) has the molecular formula C35H29N3O6S and a molecular weight of 619.70 g/mol. Its IUPAC name is ethyl (2Z)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 21207629
• Molecular Formula: C35H29N3O6S
• Molecular Weight: 619.70 g/mol
• Exact Mass: 619.18
• IUPAC Name: ethyl (2Z)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2C1c1ccc(C(C)C)cc1
• InChI: InChI=1S/C35H29N3O6S/c1-4-43-34(40)30-31(24-8-6-5-7-9-24)36-35-37(32(30)25-12-10-22(11-13-25)21(2)3)33(39)29(45-35)20-27-18-19-28(44-27)23-14-16-26(17-15-23)38(41)42/h5-21,32H,4H2,1-3H3/b29-20-
• InChIKey: ARYRYHJCGVNIHJ-BRPDVVIDSA-N
• XLogP: 6.23
• TPSA: 116.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.70
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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

The IUPAC name of ethyl (2Z)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 21207629) is ethyl (2Z)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(c2ccccc2)N=c2s/c(=C\c3ccc(-c4ccc([N+](=O)[O-])cc4)o3)c(=O)n2C1c1ccc(C(C)C)cc1.

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

The InChIKey is ARYRYHJCGVNIHJ-BRPDVVIDSA-N. The full InChI is InChI=1S/C35H29N3O6S/c1-4-43-34(40)30-31(24-8-6-5-7-9-24)36-35-37(32(30)25-12-10-22(11-13-25)21(2)3)33(39)29(45-35)20-27-18-19-28(44-27)23-14-16-26(17-15-23)38(41)42/h5-21,32H,4H2,1-3H3/b29-20-.

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

ethyl (2Z)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 619.70 g/mol, XLogP of 6.23, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z)-2-[[5-(4-nitrophenyl)furan-2-yl]methylidene]-3-oxo-7-phenyl-5-(4-propan-2-ylphenyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 21207629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).