3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol

C22H16N4OS — CID 3696181

IUPAC3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol
SMILESOc1c(/N=N/c2nc3ccccc3s2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H16N4OS/c27-21-20(24-25-22-23-17-11-5-7-13-19(17)28-22)16-10-4-6-12-18(16)26(21)14-15-8-2-1-3-9-15/h1-13,27H,14H2/b25-24+
InChIKeyVRHMPLYUHWJRJW-OCOZRVBESA-N
MW384.46 g/mol
LogP6.42
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol

3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol (PubChem CID 3696181) has the molecular formula C22H16N4OS and a molecular weight of 384.46 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol
PubChem CID3696181
Molecular FormulaC22H16N4OS
Molecular Weight384.46 g/mol
Exact Mass384.10
IUPAC Name3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol
SMILESOc1c(/N=N/c2nc3ccccc3s2)c2ccccc2n1Cc1ccccc1
InChIInChI=1S/C22H16N4OS/c27-21-20(24-25-22-23-17-11-5-7-13-19(17)28-22)16-10-4-6-12-18(16)26(21)14-15-8-2-1-3-9-15/h1-13,27H,14H2/b25-24+
InChIKeyVRHMPLYUHWJRJW-OCOZRVBESA-N
XLogP6.42
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.46
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol (CID 3696181) is 3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol is Oc1c(/N=N/c2nc3ccccc3s2)c2ccccc2n1Cc1ccccc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol?
The InChIKey is VRHMPLYUHWJRJW-OCOZRVBESA-N. The full InChI is InChI=1S/C22H16N4OS/c27-21-20(24-25-22-23-17-11-5-7-13-19(17)28-22)16-10-4-6-12-18(16)26(21)14-15-8-2-1-3-9-15/h1-13,27H,14H2/b25-24+.
What are the key properties of 3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol?
3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol has a molecular weight of 384.46 g/mol, XLogP of 6.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yldiazenyl)-1-benzylindol-2-ol is sourced from PubChem (CID 3696181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).