(5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C36H37N5O2S — CID 18804958

About (5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18804958) has the molecular formula C36H37N5O2S and a molecular weight of 603.79 g/mol. Its IUPAC name is (5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18804958
• Molecular Formula: C36H37N5O2S
• Molecular Weight: 603.79 g/mol
• Exact Mass: 603.27
• IUPAC Name: (5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1
• InChI: InChI=1S/C36H37N5O2S/c1-5-6-7-11-22-43-30-20-16-25(17-21-30)32-27(24-40(38-32)29-12-9-8-10-13-29)23-31-34(42)41-35(44-31)37-33(39-41)26-14-18-28(19-15-26)36(2,3)4/h8-10,12-21,23-24H,5-7,11,22H2,1-4H3/b31-23-
• InChIKey: MXXQKFIDXUDIBB-SXBRIOAWSA-N
• XLogP: 7.47
• TPSA: 74.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.79
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18804958) is (5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is CCCCCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(-c4ccc(C(C)(C)C)cc4)nn3c2=O)cc1.

What is the InChIKey of (5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is MXXQKFIDXUDIBB-SXBRIOAWSA-N. The full InChI is InChI=1S/C36H37N5O2S/c1-5-6-7-11-22-43-30-20-16-25(17-21-30)32-27(24-40(38-32)29-12-9-8-10-13-29)23-31-34(42)41-35(44-31)37-33(39-41)26-14-18-28(19-15-26)36(2,3)4/h8-10,12-21,23-24H,5-7,11,22H2,1-4H3/b31-23-.

What are the key properties of (5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 603.79 g/mol, XLogP of 7.47, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(4-tert-butylphenyl)-5-[[3-(4-hexoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18804958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).