[2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

C28H18N6O5S — CID 6131696

About [2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate

[2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (PubChem CID 6131696) has the molecular formula C28H18N6O5S and a molecular weight of 550.56 g/mol. Its IUPAC name is [2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• PubChem CID: 6131696
• Molecular Formula: C28H18N6O5S
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.11
• IUPAC Name: [2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• SMILES: CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c(=O)n2n1
• InChI: InChI=1S/C28H18N6O5S/c1-17(35)39-23-10-6-5-9-22(23)26-29-28-33(31-26)27(36)24(40-28)15-19-16-32(20-7-3-2-4-8-20)30-25(19)18-11-13-21(14-12-18)34(37)38/h2-16H,1H3/b24-15-
• InChIKey: RSDCGFCBHGPDSR-IWIPYMOSSA-N
• XLogP: 4.05
• TPSA: 134.52 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	4.05
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The IUPAC name of [2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (CID 6131696) is [2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate.

What is the SMILES notation for [2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The canonical SMILES for [2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is CC(=O)Oc1ccccc1-c1nc2s/c(=C\c3cn(-c4ccccc4)nc3-c3ccc([N+](=O)[O-])cc3)c(=O)n2n1.

What is the InChIKey of [2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

The InChIKey is RSDCGFCBHGPDSR-IWIPYMOSSA-N. The full InChI is InChI=1S/C28H18N6O5S/c1-17(35)39-23-10-6-5-9-22(23)26-29-28-33(31-26)27(36)24(40-28)15-19-16-32(20-7-3-2-4-8-20)30-25(19)18-11-13-21(14-12-18)34(37)38/h2-16H,1H3/b24-15-.

What are the key properties of [2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate?

[2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate has a molecular weight of 550.56 g/mol, XLogP of 4.05, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z)-5-[[3-(4-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is sourced from PubChem (CID 6131696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).