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

C16H9F3N4OS — CID 136867779

IUPAC3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol
SMILESOc1[nH]c2ccc(C(F)(F)F)cc2c1/N=N/c1nc2ccccc2s1
InChIInChI=1S/C16H9F3N4OS/c17-16(18,19)8-5-6-10-9(7-8)13(14(24)20-10)22-23-15-21-11-3-1-2-4-12(11)25-15/h1-7,20,24H/b23-22+
InChIKeyMUNZYSWDKOKMGL-GHVJWSGMSA-N
MW362.34 g/mol
LogP5.92
Rot. Bonds2

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

3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol (PubChem CID 136867779) has the molecular formula C16H9F3N4OS and a molecular weight of 362.34 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol
PubChem CID136867779
Molecular FormulaC16H9F3N4OS
Molecular Weight362.34 g/mol
Exact Mass362.04
IUPAC Name3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol
SMILESOc1[nH]c2ccc(C(F)(F)F)cc2c1/N=N/c1nc2ccccc2s1
InChIInChI=1S/C16H9F3N4OS/c17-16(18,19)8-5-6-10-9(7-8)13(14(24)20-10)22-23-15-21-11-3-1-2-4-12(11)25-15/h1-7,20,24H/b23-22+
InChIKeyMUNZYSWDKOKMGL-GHVJWSGMSA-N
XLogP5.92
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.34
LogP ≤ 55.92
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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Related Compounds

3-(1,3-benzothiazol-2-yldiazenyl)-5-methyl-1H-indol-2-ol
CID 3564277
3-(1,3-benzothiazol-2-yldiazenyl)-7-methyl-1H-indol-2-ol
CID 135775140
3-[(4-chlorophenyl)diazenyl]-5-(trifluoromethyl)-1H-indol-2-ol
CID 136867759
3-[(4-ethylphenyl)diazenyl]-5-(trifluoromethyl)-1H-indol-2-ol
CID 136867768
4-(1,3-benzothiazol-2-yldiazenyl)-2-methylnaphthalene-1,3-diol
CID 135436607
2-(1,3-benzothiazol-2-yldiazenyl)-4-[2-[3-(1,3-benzothiazol-2-yldiazenyl)-4-hydroxyphenyl]propan-2-yl]phenol
CID 136723394
N-[[2-hydroxy-5-(trifluoromethyl)-1H-indol-3-yl]imino]cyclopropanecarboxamide
CID 136867777
2-[2-(1,3-benzothiazol-2-yl)phenoxy]-N-[(5-bromo-2-hydroxy-1H-indol-3-yl)imino]acetamide
CID 171975472
3-(1,3-benzothiazol-2-yl)-5-methyl-1H-indol-2-ol
CID 143131565
2-(1,3-benzothiazol-2-yl)-5-(trifluoromethyl)aniline
CID 14980663
3-[[2-nitro-4-(trifluoromethyl)phenyl]diazenyl]-1H-indol-2-ol
CID 3559649
4-(1,3-benzothiazol-2-yldiazenyl)-2,3-dichloro-5-methoxyphenol
CID 137184565

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol?
The IUPAC name of 3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol (CID 136867779) is 3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol?
The canonical SMILES for 3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol is Oc1[nH]c2ccc(C(F)(F)F)cc2c1/N=N/c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol?
The InChIKey is MUNZYSWDKOKMGL-GHVJWSGMSA-N. The full InChI is InChI=1S/C16H9F3N4OS/c17-16(18,19)8-5-6-10-9(7-8)13(14(24)20-10)22-23-15-21-11-3-1-2-4-12(11)25-15/h1-7,20,24H/b23-22+.
What are the key properties of 3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol?
3-(1,3-benzothiazol-2-yldiazenyl)-5-(trifluoromethyl)-1H-indol-2-ol has a molecular weight of 362.34 g/mol, XLogP of 5.92, 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-(trifluoromethyl)-1H-indol-2-ol is sourced from PubChem (CID 136867779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).