6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol

C19H18N8OS — CID 169013733

About 6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol

6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol (PubChem CID 169013733) has the molecular formula C19H18N8OS and a molecular weight of 406.48 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol
• PubChem CID: 169013733
• Molecular Formula: C19H18N8OS
• Molecular Weight: 406.48 g/mol
• Exact Mass: 406.13
• IUPAC Name: 6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol
• SMILES: CN(C)c1ccc(/N=N/c2nc3ccccc3s2)c(O)c1/N=N/c1ccnn1C
• InChI: InChI=1S/C19H18N8OS/c1-26(2)14-9-8-13(18(28)17(14)24-23-16-10-11-20-27(16)3)22-25-19-21-12-6-4-5-7-15(12)29-19/h4-11,28H,1-3H3/b24-23+,25-22+
• InChIKey: FZNQSTKJNHVKNE-YXCVZRPCSA-N
• XLogP: 5.63
• TPSA: 103.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.48
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol?

The IUPAC name of 6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol (CID 169013733) is 6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol.

What is the SMILES notation for 6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol?

The canonical SMILES for 6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol is CN(C)c1ccc(/N=N/c2nc3ccccc3s2)c(O)c1/N=N/c1ccnn1C.

What is the InChIKey of 6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol?

The InChIKey is FZNQSTKJNHVKNE-YXCVZRPCSA-N. The full InChI is InChI=1S/C19H18N8OS/c1-26(2)14-9-8-13(18(28)17(14)24-23-16-10-11-20-27(16)3)22-25-19-21-12-6-4-5-7-15(12)29-19/h4-11,28H,1-3H3/b24-23+,25-22+.

What are the key properties of 6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol?

6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol has a molecular weight of 406.48 g/mol, XLogP of 5.63, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-2-yldiazenyl)-3-(dimethylamino)-2-[(2-methylpyrazol-3-yl)diazenyl]phenol is sourced from PubChem (CID 169013733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).