2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol

C17H15FN2OS — CID 122538381

IUPAC2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol
SMILESOCCN1Cc2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1
InChIInChI=1S/C17H15FN2OS/c18-13-2-3-14-15(9-19-16(14)8-13)11-1-4-17-12(7-11)10-20(22-17)5-6-21/h1-4,7-9,19,21H,5-6,10H2
InChIKeyUIXSRCITZYPBAP-UHFFFAOYSA-N
MW314.39 g/mol
LogP3.79
Rot. Bonds3

About 2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol

2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol (PubChem CID 122538381) has the molecular formula C17H15FN2OS and a molecular weight of 314.39 g/mol. Its IUPAC name is 2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol
PubChem CID122538381
Molecular FormulaC17H15FN2OS
Molecular Weight314.39 g/mol
Exact Mass314.09
IUPAC Name2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol
SMILESOCCN1Cc2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1
InChIInChI=1S/C17H15FN2OS/c18-13-2-3-14-15(9-19-16(14)8-13)11-1-4-17-12(7-11)10-20(22-17)5-6-21/h1-4,7-9,19,21H,5-6,10H2
InChIKeyUIXSRCITZYPBAP-UHFFFAOYSA-N
XLogP3.79
TPSA39.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol
CID 122538374
3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propane-1,2-diol
CID 122529463
2-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanol
CID 118060628
3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide
CID 145155538
2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole
CID 145155500
5-(6-fluoro-1H-indol-3-yl)-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 118382430
ethyl 3-[5-(6-fluoro-1H-indol-3-yl)-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoate
CID 122529510
4-(6-fluoro-1H-indol-3-yl)benzene-1,2-diamine;methane
CID 144924015
2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfinylphenyl]ethanol
CID 126584312
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 135285771
6-(6-fluoro-1H-indol-3-yl)-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 118400716
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-3-ol
CID 126583951

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol?
The IUPAC name of 2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol (CID 122538381) is 2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol?
The canonical SMILES for 2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol is OCCN1Cc2cc(-c3c[nH]c4cc(F)ccc34)ccc2S1.
What is the InChIKey of 2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol?
The InChIKey is UIXSRCITZYPBAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2OS/c18-13-2-3-14-15(9-19-16(14)8-13)11-1-4-17-12(7-11)10-20(22-17)5-6-21/h1-4,7-9,19,21H,5-6,10H2.
What are the key properties of 2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol?
2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol has a molecular weight of 314.39 g/mol, XLogP of 3.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol is sourced from PubChem (CID 122538381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).