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

C29H20N6O6S — CID 6131551

About [2-[(5Z)-5-[[3-(4-methoxy-3-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-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (PubChem CID 6131551) has the molecular formula C29H20N6O6S and a molecular weight of 580.58 g/mol. Its IUPAC name is [2-[(5Z)-5-[[3-(4-methoxy-3-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-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• PubChem CID: 6131551
• Molecular Formula: C29H20N6O6S
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.12
• IUPAC Name: [2-[(5Z)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H20N6O6S/c1-17(36)41-23-11-7-6-10-21(23)27-30-29-34(32-27)28(37)25(42-29)15-19-16-33(20-8-4-3-5-9-20)31-26(19)18-12-13-24(40-2)22(14-18)35(38)39/h3-16H,1-2H3/b25-15-
• InChIKey: YOEYXRPHFBDLBP-MYYYXRDXSA-N
• XLogP: 4.06
• TPSA: 143.75 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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-methoxy-3-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-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate (CID 6131551) is [2-[(5Z)-5-[[3-(4-methoxy-3-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-methoxy-3-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-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-6-oxo-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]phenyl] acetate is COc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccccc4OC(C)=O)nn3c2=O)cc1[N+](=O)[O-].

What is the InChIKey of [2-[(5Z)-5-[[3-(4-methoxy-3-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 YOEYXRPHFBDLBP-MYYYXRDXSA-N. The full InChI is InChI=1S/C29H20N6O6S/c1-17(36)41-23-11-7-6-10-21(23)27-30-29-34(32-27)28(37)25(42-29)15-19-16-33(20-8-4-3-5-9-20)31-26(19)18-12-13-24(40-2)22(14-18)35(38)39/h3-16H,1-2H3/b25-15-.

What are the key properties of [2-[(5Z)-5-[[3-(4-methoxy-3-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-methoxy-3-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 580.58 g/mol, XLogP of 4.06, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5Z)-5-[[3-(4-methoxy-3-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 6131551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).