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

C25H24Cl2N4OS — CID 14205078

IUPACN-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline
SMILESCCCCN(CCOc1ccccc1)c1ccc(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)cc1
InChIInChI=1S/C25H24Cl2N4OS/c1-2-3-13-31(14-15-32-20-7-5-4-6-8-20)19-11-9-18(10-12-19)29-30-25-28-23-16-21(26)22(27)17-24(23)33-25/h4-12,16-17H,2-3,13-15H2,1H3/b30-29+
InChIKeyZISWXTFECWHOEM-QVIHXGFCSA-N
MW499.47 g/mol
LogP8.70
Rot. Bonds10

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

N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline (PubChem CID 14205078) has the molecular formula C25H24Cl2N4OS and a molecular weight of 499.47 g/mol. Its IUPAC name is N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline.

Molecular Properties

Compound NameN-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline
PubChem CID14205078
Molecular FormulaC25H24Cl2N4OS
Molecular Weight499.47 g/mol
Exact Mass498.10
IUPAC NameN-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline
SMILESCCCCN(CCOc1ccccc1)c1ccc(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)cc1
InChIInChI=1S/C25H24Cl2N4OS/c1-2-3-13-31(14-15-32-20-7-5-4-6-8-20)19-11-9-18(10-12-19)29-30-25-28-23-16-21(26)22(27)17-24(23)33-25/h4-12,16-17H,2-3,13-15H2,1H3/b30-29+
InChIKeyZISWXTFECWHOEM-QVIHXGFCSA-N
XLogP8.70
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.47
LogP ≤ 58.70
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 N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline?
The IUPAC name of N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline (CID 14205078) is N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline.
What is the SMILES notation for N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline?
The canonical SMILES for N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline is CCCCN(CCOc1ccccc1)c1ccc(/N=N/c2nc3cc(Cl)c(Cl)cc3s2)cc1.
What is the InChIKey of N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline?
The InChIKey is ZISWXTFECWHOEM-QVIHXGFCSA-N. The full InChI is InChI=1S/C25H24Cl2N4OS/c1-2-3-13-31(14-15-32-20-7-5-4-6-8-20)19-11-9-18(10-12-19)29-30-25-28-23-16-21(26)22(27)17-24(23)33-25/h4-12,16-17H,2-3,13-15H2,1H3/b30-29+.
What are the key properties of N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline?
N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline has a molecular weight of 499.47 g/mol, XLogP of 8.70, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-(2-phenoxyethyl)aniline is sourced from PubChem (CID 14205078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).