1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol

C17H13F3N2OS — CID 42952173

IUPAC1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol
SMILESOC(c1ccc2c(c1)CCN2)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C17H13F3N2OS/c18-17(19,20)16(23,11-5-6-12-10(9-11)7-8-21-12)15-22-13-3-1-2-4-14(13)24-15/h1-6,9,21,23H,7-8H2
InChIKeyAMFOBVUDKXTQFJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP4.06
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol

1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol (PubChem CID 42952173) has the molecular formula C17H13F3N2OS and a molecular weight of 350.37 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol
PubChem CID42952173
Molecular FormulaC17H13F3N2OS
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC Name1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol
SMILESOC(c1ccc2c(c1)CCN2)(c1nc2ccccc2s1)C(F)(F)F
InChIInChI=1S/C17H13F3N2OS/c18-17(19,20)16(23,11-5-6-12-10(9-11)7-8-21-12)15-22-13-3-1-2-4-14(13)24-15/h1-6,9,21,23H,7-8H2
InChIKeyAMFOBVUDKXTQFJ-UHFFFAOYSA-N
XLogP4.06
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol with MolForge

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Related Compounds

[2-Amino-5-(1,3-benzothiazol-2-yl)phenyl]methanol
CID 397506
1-(1,3-Benzothiazol-2-yl)-1-(2-methylphenyl)ethanol
CID 52942726
1-(1,3-Benzothiazol-2-yl)-1-(4-fluoro-3-methylphenyl)ethanol
CID 52947599
2-[4-(1,3-Benzothiazol-2-ylamino)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
CID 2316156
1,3-Benzothiazol-2-yl(diphenyl)methanol
CID 459115
5-Fluoro-2-(4'-amino-3'-(hydroxymethyl)phenyl)benzothiazole
CID 402863
US10137210, Example [N-methyl-11C]6-MeO-BTA-1
CID 59989375
1-(1,3-Benzothiazol-2-yl)-2,2,2-trifluoro-1-(1,2,3,4-tetrahydroquinolin-6-yl)ethanol
CID 42883456
(E)-1-(1,3-benzothiazol-2-yl)-1,3-diphenylprop-2-en-1-ol
CID 5956139
1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoro-1-(1H-indol-3-yl)ethanol
CID 17390823
1-(4-Amino-3,5-dimethylphenyl)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 17412546
1-(1,3-Benzothiazol-2-yl)-1-(1-cyclohexyl-2,5-dimethylpyrrol-3-yl)-2,2,2-trifluoroethanol
CID 17548723

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol (CID 42952173) is 1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol is OC(c1ccc2c(c1)CCN2)(c1nc2ccccc2s1)C(F)(F)F.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol?
The InChIKey is AMFOBVUDKXTQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2OS/c18-17(19,20)16(23,11-5-6-12-10(9-11)7-8-21-12)15-22-13-3-1-2-4-14(13)24-15/h1-6,9,21,23H,7-8H2.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol?
1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol has a molecular weight of 350.37 g/mol, XLogP of 4.06, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-1-(2,3-dihydro-1H-indol-5-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 42952173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).