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

C24H16F3N3O7S — CID 129421574

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

ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (PubChem CID 129421574) has the molecular formula C24H16F3N3O7S and a molecular weight of 547.47 g/mol. Its IUPAC name is ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• PubChem CID: 129421574
• Molecular Formula: C24H16F3N3O7S
• Molecular Weight: 547.47 g/mol
• Exact Mass: 547.07
• IUPAC Name: ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
• SMILES: CCOC(=O)C1=C(C(F)(F)F)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H16F3N3O7S/c1-2-35-22(32)18-19(13-5-8-15-16(10-13)37-11-36-15)29-21(31)17(38-23(29)28-20(18)24(25,26)27)9-12-3-6-14(7-4-12)30(33)34/h3-10,19H,2,11H2,1H3/t19-/m1/s1
• InChIKey: VLAITBVYVFMAFO-LJQANCHMSA-N
• XLogP: 2.98
• TPSA: 122.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.47
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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 (5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate?

The IUPAC name of ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate (CID 129421574) is ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate.

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

The canonical SMILES for ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is CCOC(=O)C1=C(C(F)(F)F)N=c2sc(=Cc3ccc([N+](=O)[O-])cc3)c(=O)n2[C@@H]1c1ccc2c(c1)OCO2.

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

The InChIKey is VLAITBVYVFMAFO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H16F3N3O7S/c1-2-35-22(32)18-19(13-5-8-15-16(10-13)37-11-36-15)29-21(31)17(38-23(29)28-20(18)24(25,26)27)9-12-3-6-14(7-4-12)30(33)34/h3-10,19H,2,11H2,1H3/t19-/m1/s1.

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

ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate has a molecular weight of 547.47 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R)-5-(1,3-benzodioxol-5-yl)-2-[(4-nitrophenyl)methylidene]-3-oxo-7-(trifluoromethyl)-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 129421574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).