3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol

C16H12N4OS — CID 3564277

IUPAC3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol
SMILESCc1ccc2[nH]c(O)c(/N=N/c3nc4ccccc4s3)c2c1
InChIInChI=1S/C16H12N4OS/c1-9-6-7-11-10(8-9)14(15(21)17-11)19-20-16-18-12-4-2-3-5-13(12)22-16/h2-8,17,21H,1H3/b20-19+
InChIKeyTUYONWWRNVOFNX-FMQUCBEESA-N
MW308.37 g/mol
LogP5.21
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol

3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol (PubChem CID 3564277) has the molecular formula C16H12N4OS and a molecular weight of 308.37 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol
PubChem CID3564277
Molecular FormulaC16H12N4OS
Molecular Weight308.37 g/mol
Exact Mass308.07
IUPAC Name3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol
SMILESCc1ccc2[nH]c(O)c(/N=N/c3nc4ccccc4s3)c2c1
InChIInChI=1S/C16H12N4OS/c1-9-6-7-11-10(8-9)14(15(21)17-11)19-20-16-18-12-4-2-3-5-13(12)22-16/h2-8,17,21H,1H3/b20-19+
InChIKeyTUYONWWRNVOFNX-FMQUCBEESA-N
XLogP5.21
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.37
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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)-5-methyl-1H-indol-2-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol (CID 3564277) is 3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol is Cc1ccc2[nH]c(O)c(/N=N/c3nc4ccccc4s3)c2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol?
The InChIKey is TUYONWWRNVOFNX-FMQUCBEESA-N. The full InChI is InChI=1S/C16H12N4OS/c1-9-6-7-11-10(8-9)14(15(21)17-11)19-20-16-18-12-4-2-3-5-13(12)22-16/h2-8,17,21H,1H3/b20-19+.
What are the key properties of 3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol?
3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol has a molecular weight of 308.37 g/mol, XLogP of 5.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol is sourced from PubChem (CID 3564277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).