(5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C32H25N5O4S — CID 18804877

About (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18804877) has the molecular formula C32H25N5O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18804877
• Molecular Formula: C32H25N5O4S
• Molecular Weight: 575.65 g/mol
• Exact Mass: 575.16
• IUPAC Name: (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(C4COc5ccccc5O4)nn3c2=O)cc1C
• InChI: InChI=1S/C32H25N5O4S/c1-3-15-39-24-14-13-21(16-20(24)2)29-22(18-36(34-29)23-9-5-4-6-10-23)17-28-31(38)37-32(42-28)33-30(35-37)27-19-40-25-11-7-8-12-26(25)41-27/h3-14,16-18,27H,1,15,19H2,2H3/b28-17-
• InChIKey: ZDIXNXPHYXHZLG-QRQIAZFYSA-N
• XLogP: 4.94
• TPSA: 92.77 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.65
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18804877) is (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-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-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(-c2nn(-c3ccccc3)cc2/C=c2\sc3nc(C4COc5ccccc5O4)nn3c2=O)cc1C.

What is the InChIKey of (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The InChIKey is ZDIXNXPHYXHZLG-QRQIAZFYSA-N. The full InChI is InChI=1S/C32H25N5O4S/c1-3-15-39-24-14-13-21(16-20(24)2)29-22(18-36(34-29)23-9-5-4-6-10-23)17-28-31(38)37-32(42-28)33-30(35-37)27-19-40-25-11-7-8-12-26(25)41-27/h3-14,16-18,27H,1,15,19H2,2H3/b28-17-.

What are the key properties of (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

(5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 575.65 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-5-[[3-(3-methyl-4-prop-2-enoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18804877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).