2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole

C15H10N4S — CID 71665743

IUPAC2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole
SMILES[N-]=[N+]=Nc1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C15H10N4S/c16-19-18-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)20-15/h1-10H/b10-7+
InChIKeyQPDSAGOLRHOFPL-JXMROGBWSA-N
MW278.34 g/mol
LogP5.41
Rot. Bonds3

About 2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole

2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole (PubChem CID 71665743) has the molecular formula C15H10N4S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole
PubChem CID71665743
Molecular FormulaC15H10N4S
Molecular Weight278.34 g/mol
Exact Mass278.06
IUPAC Name2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole
SMILES[N-]=[N+]=Nc1ccc(/C=C/c2nc3ccccc3s2)cc1
InChIInChI=1S/C15H10N4S/c16-19-18-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)20-15/h1-10H/b10-7+
InChIKeyQPDSAGOLRHOFPL-JXMROGBWSA-N
XLogP5.41
TPSA61.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.34
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-2-(4-ethenylphenyl)ethenyl]-1,3-benzothiazole
CID 20727324
4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-N,N-diphenylaniline
CID 10896445
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N-dimethylaniline;ethane
CID 90760249
2-[[4-[2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]methylidene]propanedinitrile
CID 71374813
2-[(E)-2-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenyl]ethenyl]-2,5-dimethoxyphenyl]ethenyl]phenyl]ethenyl]-1,3-benzothiazole
CID 20727321
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-2,6-dimethoxyphenol
CID 135519915
2-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]phenol
CID 135794308
4-[(E)-2-(1,3-benzothiazol-2-yl)ethenyl]-N,N,2-trimethylaniline
CID 53315247
4-[4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N-methylaniline
CID 73097732
4-[(1E,3E)-4-(1,3-benzothiazol-2-yl)buta-1,3-dienyl]-N,N-diiodoaniline
CID 163502609
2-ethenyl-1,3-benzothiazole;hydroiodide
CID 173330780
2-[(1E)-buta-1,3-dienyl]-1,3-benzothiazole
CID 21425799

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole?
The IUPAC name of 2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole (CID 71665743) is 2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole.
What is the SMILES notation for 2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole?
The canonical SMILES for 2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole is [N-]=[N+]=Nc1ccc(/C=C/c2nc3ccccc3s2)cc1.
What is the InChIKey of 2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole?
The InChIKey is QPDSAGOLRHOFPL-JXMROGBWSA-N. The full InChI is InChI=1S/C15H10N4S/c16-19-18-12-8-5-11(6-9-12)7-10-15-17-13-3-1-2-4-14(13)20-15/h1-10H/b10-7+.
What are the key properties of 2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole?
2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole has a molecular weight of 278.34 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(4-azidophenyl)ethenyl]-1,3-benzothiazole is sourced from PubChem (CID 71665743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).