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

C29H24FN3O6S — CID 124557406

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

ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 124557406) has the molecular formula C29H24FN3O6S and a molecular weight of 561.59 g/mol. Its IUPAC name is ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 124557406
• Molecular Formula: C29H24FN3O6S
• Molecular Weight: 561.59 g/mol
• Exact Mass: 561.14
• IUPAC Name: ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1
• InChI: InChI=1S/C29H24FN3O6S/c1-5-38-28(35)25-17(4)31-29-32(26(25)18-6-8-20(30)9-7-18)27(34)24(40-29)14-21-10-11-23(39-21)19-12-15(2)16(3)22(13-19)33(36)37/h6-14,26H,5H2,1-4H3/b24-14-/t26-/m1/s1
• InChIKey: CLPGYRPSCRGELQ-ZSJKCPIUSA-N
• XLogP: 4.72
• TPSA: 116.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.59
LogP ≤ 5	4.72
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,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 124557406) is ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C)N=c2s/c(=C\c3ccc(-c4cc(C)c(C)c([N+](=O)[O-])c4)o3)c(=O)n2[C@@H]1c1ccc(F)cc1.

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

The InChIKey is CLPGYRPSCRGELQ-ZSJKCPIUSA-N. The full InChI is InChI=1S/C29H24FN3O6S/c1-5-38-28(35)25-17(4)31-29-32(26(25)18-6-8-20(30)9-7-18)27(34)24(40-29)14-21-10-11-23(39-21)19-12-15(2)16(3)22(13-19)33(36)37/h6-14,26H,5H2,1-4H3/b24-14-/t26-/m1/s1.

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

ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 561.59 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2Z,5R)-2-[[5-(3,4-dimethyl-5-nitrophenyl)furan-2-yl]methylidene]-5-(4-fluorophenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 124557406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).