3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol

C22H15ClN4OS — CID 4264321

IUPAC3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol
SMILESOc1c(/N=N/c2nc3ccccc3s2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN4OS/c23-15-11-9-14(10-12-15)13-27-18-7-3-1-5-16(18)20(21(27)28)25-26-22-24-17-6-2-4-8-19(17)29-22/h1-12,28H,13H2/b26-25+
InChIKeyCOAVBODSZJTAJH-OCEACIFDSA-N
MW418.91 g/mol
LogP7.07
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol

3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol (PubChem CID 4264321) has the molecular formula C22H15ClN4OS and a molecular weight of 418.91 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol
PubChem CID4264321
Molecular FormulaC22H15ClN4OS
Molecular Weight418.91 g/mol
Exact Mass418.07
IUPAC Name3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol
SMILESOc1c(/N=N/c2nc3ccccc3s2)c2ccccc2n1Cc1ccc(Cl)cc1
InChIInChI=1S/C22H15ClN4OS/c23-15-11-9-14(10-12-15)13-27-18-7-3-1-5-16(18)20(21(27)28)25-26-22-24-17-6-2-4-8-19(17)29-22/h1-12,28H,13H2/b26-25+
InChIKeyCOAVBODSZJTAJH-OCEACIFDSA-N
XLogP7.07
TPSA62.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.91
LogP ≤ 57.07
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-[(4-chlorophenyl)methyl]indol-2-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol (CID 4264321) is 3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol is Oc1c(/N=N/c2nc3ccccc3s2)c2ccccc2n1Cc1ccc(Cl)cc1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol?
The InChIKey is COAVBODSZJTAJH-OCEACIFDSA-N. The full InChI is InChI=1S/C22H15ClN4OS/c23-15-11-9-14(10-12-15)13-27-18-7-3-1-5-16(18)20(21(27)28)25-26-22-24-17-6-2-4-8-19(17)29-22/h1-12,28H,13H2/b26-25+.
What are the key properties of 3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol?
3-(1,3-benzothiazol-2-yldiazenyl)-1-[(4-chlorophenyl)methyl]indol-2-ol has a molecular weight of 418.91 g/mol, XLogP of 7.07, 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-[(4-chlorophenyl)methyl]indol-2-ol is sourced from PubChem (CID 4264321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).