3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile

C19H17Cl2N5S — CID 165341189

About 3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile

3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile (PubChem CID 165341189) has the molecular formula C19H17Cl2N5S and a molecular weight of 418.35 g/mol. Its IUPAC name is 3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile
• PubChem CID: 165341189
• Molecular Formula: C19H17Cl2N5S
• Molecular Weight: 418.35 g/mol
• Exact Mass: 417.06
• IUPAC Name: 3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile
• SMILES: CCN(CCC#N)c1ccc(/N=N/c2nc3cc(Cl)cc(Cl)c3s2)c(C)c1
• InChI: InChI=1S/C19H17Cl2N5S/c1-3-26(8-4-7-22)14-5-6-16(12(2)9-14)24-25-19-23-17-11-13(20)10-15(21)18(17)27-19/h5-6,9-11H,3-4,8H2,1-2H3/b25-24+
• InChIKey: JJBGSHRLFYEAIM-OCOZRVBESA-N
• XLogP: 7.07
• TPSA: 64.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	418.35
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile?

The IUPAC name of 3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile (CID 165341189) is 3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile.

What is the SMILES notation for 3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile?

The canonical SMILES for 3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile is CCN(CCC#N)c1ccc(/N=N/c2nc3cc(Cl)cc(Cl)c3s2)c(C)c1.

What is the InChIKey of 3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile?

The InChIKey is JJBGSHRLFYEAIM-OCOZRVBESA-N. The full InChI is InChI=1S/C19H17Cl2N5S/c1-3-26(8-4-7-22)14-5-6-16(12(2)9-14)24-25-19-23-17-11-13(20)10-15(21)18(17)27-19/h5-6,9-11H,3-4,8H2,1-2H3/b25-24+.

What are the key properties of 3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile?

3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile has a molecular weight of 418.35 g/mol, XLogP of 7.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile is sourced from PubChem (CID 165341189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).