6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole

C21H16N4O2S — CID 91178930

IUPAC6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole
SMILESCC(N=[N+]=[N-])c1ccc2nc(Oc3ccc(Oc4ccccc4)cc3)sc2c1
InChIInChI=1S/C21H16N4O2S/c1-14(24-25-22)15-7-12-19-20(13-15)28-21(23-19)27-18-10-8-17(9-11-18)26-16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyCIPPOXBTWQGHOL-UHFFFAOYSA-N
MW388.45 g/mol
LogP7.25
Rot. Bonds6

About 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole

6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole (PubChem CID 91178930) has the molecular formula C21H16N4O2S and a molecular weight of 388.45 g/mol. Its IUPAC name is 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole.

Molecular Properties

Compound Name6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole
PubChem CID91178930
Molecular FormulaC21H16N4O2S
Molecular Weight388.45 g/mol
Exact Mass388.10
IUPAC Name6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole
SMILESCC(N=[N+]=[N-])c1ccc2nc(Oc3ccc(Oc4ccccc4)cc3)sc2c1
InChIInChI=1S/C21H16N4O2S/c1-14(24-25-22)15-7-12-19-20(13-15)28-21(23-19)27-18-10-8-17(9-11-18)26-16-5-3-2-4-6-16/h2-14H,1H3
InChIKeyCIPPOXBTWQGHOL-UHFFFAOYSA-N
XLogP7.25
TPSA80.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.45
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

6-methyl-2-phenoxy-1,3-benzothiazole
CID 44549864
1-(diazidomethyl)-4-phenoxybenzene
CID 141228774
2-[4-[(6-chloro-1,3-benzothiazol-2-yl)oxy]phenyl]propanoic acid
CID 126644816
1-(1-azidoethyl)-4-methoxybenzene
CID 13330258
2-(4-methoxyphenoxy)-1,3-benzothiazol-6-amine
CID 55176124
6-phenoxy-N-propyl-1,3-benzothiazol-2-amine
CID 82549639
N-methoxy-2-[4-[(6-methoxy-1,3-benzothiazol-2-yl)oxy]phenyl]propanamide
CID 126644718
3-phenoxy-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 41235422
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
ethyl 2-[4-[(6-bromo-1,3-benzothiazol-2-yl)oxy]phenoxy]propanoate
CID 15582785
2-(4-bromophenoxy)-1,3-benzothiazol-6-amine
CID 55175741
2-[4-[(6-fluoro-1,3-benzothiazol-2-yl)oxy]phenyl]-1-(4-methylpiperazin-1-yl)propan-1-one
CID 135312387

Frequently Asked Questions

What is the IUPAC name of 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole?
The IUPAC name of 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole (CID 91178930) is 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole.
What is the SMILES notation for 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole?
The canonical SMILES for 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole is CC(N=[N+]=[N-])c1ccc2nc(Oc3ccc(Oc4ccccc4)cc3)sc2c1.
What is the InChIKey of 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole?
The InChIKey is CIPPOXBTWQGHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O2S/c1-14(24-25-22)15-7-12-19-20(13-15)28-21(23-19)27-18-10-8-17(9-11-18)26-16-5-3-2-4-6-16/h2-14H,1H3.
What are the key properties of 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole?
6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole has a molecular weight of 388.45 g/mol, XLogP of 7.25, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-azidoethyl)-2-(4-phenoxyphenoxy)-1,3-benzothiazole is sourced from PubChem (CID 91178930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).