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

C25H21Cl2N5S — CID 3023016

IUPAC3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(3-phenylpropyl)anilino]propanenitrile
SMILESN#CCCN(CCCc1ccccc1)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1
InChIInChI=1S/C25H21Cl2N5S/c26-21-13-14-22-24(23(21)27)33-25(29-22)31-30-19-9-11-20(12-10-19)32(17-5-15-28)16-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14H,4-5,8,16-17H2/b31-30+
InChIKeyPSXCLXSGZXHCKH-NVQSTNCTSA-N
MW494.45 g/mol
LogP8.37
Rot. Bonds9

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

3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(3-phenylpropyl)anilino]propanenitrile (PubChem CID 3023016) has the molecular formula C25H21Cl2N5S and a molecular weight of 494.45 g/mol. Its IUPAC name is 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(3-phenylpropyl)anilino]propanenitrile.

Molecular Properties

Compound Name3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(3-phenylpropyl)anilino]propanenitrile
PubChem CID3023016
Molecular FormulaC25H21Cl2N5S
Molecular Weight494.45 g/mol
Exact Mass493.09
IUPAC Name3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(3-phenylpropyl)anilino]propanenitrile
SMILESN#CCCN(CCCc1ccccc1)c1ccc(/N=N/c2nc3ccc(Cl)c(Cl)c3s2)cc1
InChIInChI=1S/C25H21Cl2N5S/c26-21-13-14-22-24(23(21)27)33-25(29-22)31-30-19-9-11-20(12-10-19)32(17-5-15-28)16-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14H,4-5,8,16-17H2/b31-30+
InChIKeyPSXCLXSGZXHCKH-NVQSTNCTSA-N
XLogP8.37
TPSA64.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.45
LogP ≤ 58.37
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-(3-phenylpropyl)anilino]propanenitrile?
The IUPAC name of 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(3-phenylpropyl)anilino]propanenitrile (CID 3023016) is 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(3-phenylpropyl)anilino]propanenitrile.
What is the SMILES notation for 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(3-phenylpropyl)anilino]propanenitrile?
The canonical SMILES for 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(3-phenylpropyl)anilino]propanenitrile is N#CCCN(CCCc1ccccc1)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-(3-phenylpropyl)anilino]propanenitrile?
The InChIKey is PSXCLXSGZXHCKH-NVQSTNCTSA-N. The full InChI is InChI=1S/C25H21Cl2N5S/c26-21-13-14-22-24(23(21)27)33-25(29-22)31-30-19-9-11-20(12-10-19)32(17-5-15-28)16-4-8-18-6-2-1-3-7-18/h1-3,6-7,9-14H,4-5,8,16-17H2/b31-30+.
What are the key properties of 3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(3-phenylpropyl)anilino]propanenitrile?
3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(3-phenylpropyl)anilino]propanenitrile has a molecular weight of 494.45 g/mol, XLogP of 8.37, 9 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-(3-phenylpropyl)anilino]propanenitrile is sourced from PubChem (CID 3023016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).