2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C27H16Cl2N6O4S — CID 4503263

About 2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 4503263) has the molecular formula C27H16Cl2N6O4S and a molecular weight of 591.44 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: 2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 4503263
• Molecular Formula: C27H16Cl2N6O4S
• Molecular Weight: 591.44 g/mol
• Exact Mass: 590.03
• IUPAC Name: 2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1[N+](=O)[O-]
• InChI: InChI=1S/C27H16Cl2N6O4S/c1-39-22-10-7-15(11-21(22)35(37)38)24-16(14-33(31-24)18-5-3-2-4-6-18)12-23-26(36)34-27(40-23)30-25(32-34)19-9-8-17(28)13-20(19)29/h2-14H,1H3
• InChIKey: FTFRTCJHASZIRX-UHFFFAOYSA-N
• XLogP: 5.44
• TPSA: 117.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.44
LogP ≤ 5	5.44
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 2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of 2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 4503263) is 2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for 2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for 2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is COc1ccc(-c2nn(-c3ccccc3)cc2C=c2sc3nc(-c4ccc(Cl)cc4Cl)nn3c2=O)cc1[N+](=O)[O-].

What is the InChIKey of 2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is FTFRTCJHASZIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Cl2N6O4S/c1-39-22-10-7-15(11-21(22)35(37)38)24-16(14-33(31-24)18-5-3-2-4-6-18)12-23-26(36)34-27(40-23)30-25(32-34)19-9-8-17(28)13-20(19)29/h2-14H,1H3.

What are the key properties of 2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 591.44 g/mol, XLogP of 5.44, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-dichlorophenyl)-5-[[3-(4-methoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 4503263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).