4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline

C23H20Cl2N4S — CID 3086356

IUPAC4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline
SMILESCN(CCCc1ccccc1)c1ccc(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)cc1
InChIInChI=1S/C23H20Cl2N4S/c1-29(13-5-8-16-6-3-2-4-7-16)18-11-9-17(10-12-18)27-28-23-26-21-14-19(24)20(25)15-22(21)30-23/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3/b28-27+
InChIKeyVCTPQXYCVZZODD-BYYHNAKLSA-N
MW455.41 g/mol
LogP8.09
Rot. Bonds7

About 4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline

4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline (PubChem CID 3086356) has the molecular formula C23H20Cl2N4S and a molecular weight of 455.41 g/mol. Its IUPAC name is 4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline.

Molecular Properties

Compound Name4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline
PubChem CID3086356
Molecular FormulaC23H20Cl2N4S
Molecular Weight455.41 g/mol
Exact Mass454.08
IUPAC Name4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline
SMILESCN(CCCc1ccccc1)c1ccc(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)cc1
InChIInChI=1S/C23H20Cl2N4S/c1-29(13-5-8-16-6-3-2-4-7-16)18-11-9-17(10-12-18)27-28-23-26-21-14-19(24)20(25)15-22(21)30-23/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3/b28-27+
InChIKeyVCTPQXYCVZZODD-BYYHNAKLSA-N
XLogP8.09
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.41
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline?
The IUPAC name of 4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline (CID 3086356) is 4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline.
What is the SMILES notation for 4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline?
The canonical SMILES for 4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline is CN(CCCc1ccccc1)c1ccc(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)cc1.
What is the InChIKey of 4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline?
The InChIKey is VCTPQXYCVZZODD-BYYHNAKLSA-N. The full InChI is InChI=1S/C23H20Cl2N4S/c1-29(13-5-8-16-6-3-2-4-7-16)18-11-9-17(10-12-18)27-28-23-26-21-14-19(24)20(25)15-22(21)30-23/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3/b28-27+.
What are the key properties of 4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline?
4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline has a molecular weight of 455.41 g/mol, XLogP of 8.09, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline is sourced from PubChem (CID 3086356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).