4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile

C23H17N7OS2 — CID 174246123

About 4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile

4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile (PubChem CID 174246123) has the molecular formula C23H17N7OS2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile
• PubChem CID: 174246123
• Molecular Formula: C23H17N7OS2
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.09
• IUPAC Name: 4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile
• SMILES: C=C/C=C(\C=C/C)c1csc(-n2[nH]c(-c3ccc(C#N)cc3)c(/N=N/c3nccs3)c2=O)n1
• InChI: InChI=1S/C23H17N7OS2/c1-3-5-16(6-4-2)18-14-33-23(26-18)30-21(31)20(27-28-22-25-11-12-32-22)19(29-30)17-9-7-15(13-24)8-10-17/h3-12,14,29H,1H2,2H3/b6-4-,16-5+,28-27+
• InChIKey: AMJCCNBAHWSGTP-XQFQGZABSA-N
• XLogP: 6.18
• TPSA: 112.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile?

The IUPAC name of 4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile (CID 174246123) is 4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile.

What is the SMILES notation for 4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile?

The canonical SMILES for 4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile is C=C/C=C(\C=C/C)c1csc(-n2[nH]c(-c3ccc(C#N)cc3)c(/N=N/c3nccs3)c2=O)n1.

What is the InChIKey of 4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile?

The InChIKey is AMJCCNBAHWSGTP-XQFQGZABSA-N. The full InChI is InChI=1S/C23H17N7OS2/c1-3-5-16(6-4-2)18-14-33-23(26-18)30-21(31)20(27-28-22-25-11-12-32-22)19(29-30)17-9-7-15(13-24)8-10-17/h3-12,14,29H,1H2,2H3/b6-4-,16-5+,28-27+.

What are the key properties of 4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile?

4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile has a molecular weight of 471.57 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]-3-oxo-4-(1,3-thiazol-2-yldiazenyl)-1H-pyrazol-5-yl]benzonitrile is sourced from PubChem (CID 174246123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).