(5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

C31H22N6O4S — CID 18821489

About (5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one

(5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (PubChem CID 18821489) has the molecular formula C31H22N6O4S and a molecular weight of 574.62 g/mol. Its IUPAC name is (5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• PubChem CID: 18821489
• Molecular Formula: C31H22N6O4S
• Molecular Weight: 574.62 g/mol
• Exact Mass: 574.14
• IUPAC Name: (5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
• SMILES: C=CCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccc([N+](=O)[O-])cc5)nc4-c4ccccc4)c(=O)n3n2)cc1
• InChI: InChI=1S/C31H22N6O4S/c1-2-18-41-26-15-8-21(9-16-26)10-17-28-32-31-36(33-28)30(38)27(42-31)19-23-20-35(24-11-13-25(14-12-24)37(39)40)34-29(23)22-6-4-3-5-7-22/h2-17,19-20H,1,18H2/b17-10+,27-19-
• InChIKey: AXZDKRLJZUGZPW-XRSANKSGSA-N
• XLogP: 5.19
• TPSA: 117.45 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.62
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 (5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The IUPAC name of (5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one (CID 18821489) is (5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one.

What is the SMILES notation for (5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one?

The canonical SMILES for (5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is C=CCOc1ccc(/C=C/c2nc3s/c(=C\c4cn(-c5ccc([N+](=O)[O-])cc5)nc4-c4ccccc4)c(=O)n3n2)cc1.

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

The InChIKey is AXZDKRLJZUGZPW-XRSANKSGSA-N. The full InChI is InChI=1S/C31H22N6O4S/c1-2-18-41-26-15-8-21(9-16-26)10-17-28-32-31-36(33-28)30(38)27(42-31)19-23-20-35(24-11-13-25(14-12-24)37(39)40)34-29(23)22-6-4-3-5-7-22/h2-17,19-20H,1,18H2/b17-10+,27-19-.

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

(5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one has a molecular weight of 574.62 g/mol, XLogP of 5.19, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-(4-nitrophenyl)-3-phenylpyrazol-4-yl]methylidene]-2-[(E)-2-(4-prop-2-enoxyphenyl)ethenyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one is sourced from PubChem (CID 18821489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).