4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline

C15H13IN4S — CID 70694381

IUPAC4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=N/c2nc3ccc(I)cc3s2)cc1
InChIInChI=1S/C15H13IN4S/c1-20(2)12-6-4-11(5-7-12)18-19-15-17-13-8-3-10(16)9-14(13)21-15/h3-9H,1-2H3/b19-18+
InChIKeyDDEDTRQKFDAWHH-VHEBQXMUSA-N
MW408.27 g/mol
LogP5.38
Rot. Bonds3

About 4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline

4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline (PubChem CID 70694381) has the molecular formula C15H13IN4S and a molecular weight of 408.27 g/mol. Its IUPAC name is 4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
PubChem CID70694381
Molecular FormulaC15H13IN4S
Molecular Weight408.27 g/mol
Exact Mass407.99
IUPAC Name4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline
SMILESCN(C)c1ccc(/N=N/c2nc3ccc(I)cc3s2)cc1
InChIInChI=1S/C15H13IN4S/c1-20(2)12-6-4-11(5-7-12)18-19-15-17-13-8-3-10(16)9-14(13)21-15/h3-9H,1-2H3/b19-18+
InChIKeyDDEDTRQKFDAWHH-VHEBQXMUSA-N
XLogP5.38
TPSA40.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.27
LogP ≤ 55.38
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline (CID 70694381) is 4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline is CN(C)c1ccc(/N=N/c2nc3ccc(I)cc3s2)cc1.
What is the InChIKey of 4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline?
The InChIKey is DDEDTRQKFDAWHH-VHEBQXMUSA-N. The full InChI is InChI=1S/C15H13IN4S/c1-20(2)12-6-4-11(5-7-12)18-19-15-17-13-8-3-10(16)9-14(13)21-15/h3-9H,1-2H3/b19-18+.
What are the key properties of 4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline?
4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline has a molecular weight of 408.27 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-iodo-1,3-benzothiazol-2-yl)diazenyl]-N,N-dimethylaniline is sourced from PubChem (CID 70694381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).