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

C18H17FN2O2S — CID 122538374

IUPAC2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol
SMILESOCCN1Sc2ccc(-c3c[nH]c4cc(F)ccc34)cc2C1CO
InChIInChI=1S/C18H17FN2O2S/c19-12-2-3-13-15(9-20-16(13)8-12)11-1-4-18-14(7-11)17(10-23)21(24-18)5-6-22/h1-4,7-9,17,20,22-23H,5-6,10H2
InChIKeyYQPIHVTUGHBTFL-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.32
Rot. Bonds4

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

2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol (PubChem CID 122538374) has the molecular formula C18H17FN2O2S and a molecular weight of 344.41 g/mol. Its IUPAC name is 2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol.

Molecular Properties

Compound Name2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol
PubChem CID122538374
Molecular FormulaC18H17FN2O2S
Molecular Weight344.41 g/mol
Exact Mass344.10
IUPAC Name2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol
SMILESOCCN1Sc2ccc(-c3c[nH]c4cc(F)ccc34)cc2C1CO
InChIInChI=1S/C18H17FN2O2S/c19-12-2-3-13-15(9-20-16(13)8-12)11-1-4-18-14(7-11)17(10-23)21(24-18)5-6-22/h1-4,7-9,17,20,22-23H,5-6,10H2
InChIKeyYQPIHVTUGHBTFL-UHFFFAOYSA-N
XLogP3.32
TPSA59.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazol-2-yl]propanamide
CID 145155538
2-[5-(6-fluoro-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethanol
CID 122538381
2-(azetidin-3-yl)-5-(6-fluoro-1H-indol-3-yl)-3-methyl-3H-1,2-benzothiazole
CID 145155500
2-[5-(6-fluoro-1H-indol-3-yl)-2-methylsulfinylphenyl]ethanol
CID 126584312
[5-(6-fluoro-1H-indol-3-yl)-2-[(1-methyl-1,2,4-triazol-3-yl)methyl]-1,1-dioxo-3H-1,2-benzothiazol-3-yl]methanol
CID 122529273
N-[2-[3-methyl-5-(6-methyl-1H-indol-3-yl)-3H-1,2-benzothiazol-2-yl]ethylsulfanyl]methanamine
CID 145155524
4-(6-fluoro-1H-indol-3-yl)benzene-1,2-diamine;methane
CID 144924015
1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonyl-2-(hydroxymethyl)pyrrolidine-3,4-diol
CID 135285771
[(2S,4S)-4-fluoro-1-[4-(6-fluoro-1H-indol-3-yl)phenyl]sulfonylpyrrolidin-2-yl]methanol
CID 126583952
5-(6-fluoro-1H-indol-3-yl)-3-propyl-2,3-dihydro-1,2-benzothiazole 1,1-dioxide
CID 122529397
5-(6-fluoro-1H-indol-3-yl)-3-methyl-2-(2-methylsulfanylethyl)-3H-1,2-benzothiazole 1-oxide
CID 145155534
2-[4-[[4-(6-fluoro-1H-indol-3-yl)pyrazol-1-yl]methyl]piperidin-1-yl]ethanol
CID 118060628

Frequently Asked Questions

What is the IUPAC name of 2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol?
The IUPAC name of 2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol (CID 122538374) is 2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol.
What is the SMILES notation for 2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol?
The canonical SMILES for 2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol is OCCN1Sc2ccc(-c3c[nH]c4cc(F)ccc34)cc2C1CO.
What is the InChIKey of 2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol?
The InChIKey is YQPIHVTUGHBTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2S/c19-12-2-3-13-15(9-20-16(13)8-12)11-1-4-18-14(7-11)17(10-23)21(24-18)5-6-22/h1-4,7-9,17,20,22-23H,5-6,10H2.
What are the key properties of 2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol?
2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol has a molecular weight of 344.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(6-fluoro-1H-indol-3-yl)-3-(hydroxymethyl)-3H-1,2-benzothiazol-2-yl]ethanol is sourced from PubChem (CID 122538374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).