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

C18H15Cl2N5S — CID 20681787

IUPAC3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1
InChIInChI=1S/C18H15Cl2N5S/c1-2-25(11-3-10-21)13-6-4-12(5-7-13)23-24-18-22-15-9-8-14(19)16(20)17(15)26-18/h4-9H,2-3,11H2,1H3/b24-23+
InChIKeyWFRRWBDTRFNKAW-WCWDXBQESA-N
MW404.33 g/mol
LogP6.76
Rot. Bonds6

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

3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile (PubChem CID 20681787) has the molecular formula C18H15Cl2N5S and a molecular weight of 404.33 g/mol. Its IUPAC name is 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile
PubChem CID20681787
Molecular FormulaC18H15Cl2N5S
Molecular Weight404.33 g/mol
Exact Mass403.04
IUPAC Name3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile
SMILESCCN(CCC#N)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1
InChIInChI=1S/C18H15Cl2N5S/c1-2-25(11-3-10-21)13-6-4-12(5-7-13)23-24-18-22-15-9-8-14(19)16(20)17(15)26-18/h4-9H,2-3,11H2,1H3/b24-23+
InChIKeyWFRRWBDTRFNKAW-WCWDXBQESA-N
XLogP6.76
TPSA64.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.33
LogP ≤ 56.76
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-ethylanilino]propanenitrile?
The IUPAC name of 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile (CID 20681787) is 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile.
What is the SMILES notation for 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile?
The canonical SMILES for 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile is CCN(CCC#N)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1.
What is the InChIKey of 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile?
The InChIKey is WFRRWBDTRFNKAW-WCWDXBQESA-N. The full InChI is InChI=1S/C18H15Cl2N5S/c1-2-25(11-3-10-21)13-6-4-12(5-7-13)23-24-18-22-15-9-8-14(19)16(20)17(15)26-18/h4-9H,2-3,11H2,1H3/b24-23+.
What are the key properties of 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile?
3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile has a molecular weight of 404.33 g/mol, XLogP of 6.76, 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-ethylanilino]propanenitrile is sourced from PubChem (CID 20681787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).