4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline

C20H23BrN4S — CID 18737351

IUPAC4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline
SMILESCCCN(CCC)c1ccc(/N=N/c2nc3ccc(Br)cc3s2)c(C)c1
InChIInChI=1S/C20H23BrN4S/c1-4-10-25(11-5-2)16-7-9-17(14(3)12-16)23-24-20-22-18-8-6-15(21)13-19(18)26-20/h6-9,12-13H,4-5,10-11H2,1-3H3/b24-23+
InChIKeyZSISKPUZKDLQNM-WCWDXBQESA-N
MW431.40 g/mol
LogP7.41
Rot. Bonds7

About 4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline

4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline (PubChem CID 18737351) has the molecular formula C20H23BrN4S and a molecular weight of 431.40 g/mol. Its IUPAC name is 4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline.

Molecular Properties

Compound Name4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline
PubChem CID18737351
Molecular FormulaC20H23BrN4S
Molecular Weight431.40 g/mol
Exact Mass430.08
IUPAC Name4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline
SMILESCCCN(CCC)c1ccc(/N=N/c2nc3ccc(Br)cc3s2)c(C)c1
InChIInChI=1S/C20H23BrN4S/c1-4-10-25(11-5-2)16-7-9-17(14(3)12-16)23-24-20-22-18-8-6-15(21)13-19(18)26-20/h6-9,12-13H,4-5,10-11H2,1-3H3/b24-23+
InChIKeyZSISKPUZKDLQNM-WCWDXBQESA-N
XLogP7.41
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.40
LogP ≤ 57.41
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-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline?
The IUPAC name of 4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline (CID 18737351) is 4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline.
What is the SMILES notation for 4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline?
The canonical SMILES for 4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline is CCCN(CCC)c1ccc(/N=N/c2nc3ccc(Br)cc3s2)c(C)c1.
What is the InChIKey of 4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline?
The InChIKey is ZSISKPUZKDLQNM-WCWDXBQESA-N. The full InChI is InChI=1S/C20H23BrN4S/c1-4-10-25(11-5-2)16-7-9-17(14(3)12-16)23-24-20-22-18-8-6-15(21)13-19(18)26-20/h6-9,12-13H,4-5,10-11H2,1-3H3/b24-23+.
What are the key properties of 4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline?
4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline has a molecular weight of 431.40 g/mol, XLogP of 7.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-1,3-benzothiazol-2-yl)diazenyl]-3-methyl-N,N-dipropylaniline is sourced from PubChem (CID 18737351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).