3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile

C19H17Cl2N5S — CID 21149571

IUPAC3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)c(C)c1
InChIInChI=1S/C19H17Cl2N5S/c1-3-26(10-4-9-22)13-5-7-15(12(2)11-13)24-25-19-23-16-8-6-14(20)17(21)18(16)27-19/h5-8,11H,3-4,10H2,1-2H3/b25-24+
InChIKeyCMEXZDOMJFDAOA-OCOZRVBESA-N
MW418.35 g/mol
LogP7.07
Rot. Bonds6

About 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile

3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile (PubChem CID 21149571) has the molecular formula C19H17Cl2N5S and a molecular weight of 418.35 g/mol. Its IUPAC name is 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile
PubChem CID21149571
Molecular FormulaC19H17Cl2N5S
Molecular Weight418.35 g/mol
Exact Mass417.06
IUPAC Name3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)c(C)c1
InChIInChI=1S/C19H17Cl2N5S/c1-3-26(10-4-9-22)13-5-7-15(12(2)11-13)24-25-19-23-16-8-6-14(20)17(21)18(16)27-19/h5-8,11H,3-4,10H2,1-2H3/b25-24+
InChIKeyCMEXZDOMJFDAOA-OCOZRVBESA-N
XLogP7.07
TPSA64.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.35
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile?
The IUPAC name of 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile (CID 21149571) is 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile is CCN(CCC#N)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)c(C)c1.
What is the InChIKey of 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile?
The InChIKey is CMEXZDOMJFDAOA-OCOZRVBESA-N. The full InChI is InChI=1S/C19H17Cl2N5S/c1-3-26(10-4-9-22)13-5-7-15(12(2)11-13)24-25-19-23-16-8-6-14(20)17(21)18(16)27-19/h5-8,11H,3-4,10H2,1-2H3/b25-24+.
What are the key properties of 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile?
3-[4-[(6,7-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-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile is sourced from PubChem (CID 21149571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).