1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol

C15H9ClF3NO2S — CID 154645800

IUPAC1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(Oc2nc3ccccc3s2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C15H9ClF3NO2S/c16-9-7-8(13(21)15(17,18)19)5-6-11(9)22-14-20-10-3-1-2-4-12(10)23-14/h1-7,13,21H
InChIKeyDSNADVRNERDIDA-UHFFFAOYSA-N
MW359.76 g/mol
LogP5.34
Rot. Bonds3

About 1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol

1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol (PubChem CID 154645800) has the molecular formula C15H9ClF3NO2S and a molecular weight of 359.76 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol
PubChem CID154645800
Molecular FormulaC15H9ClF3NO2S
Molecular Weight359.76 g/mol
Exact Mass359.00
IUPAC Name1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol
SMILESOC(c1ccc(Oc2nc3ccccc3s2)c(Cl)c1)C(F)(F)F
InChIInChI=1S/C15H9ClF3NO2S/c16-9-7-8(13(21)15(17,18)19)5-6-11(9)22-14-20-10-3-1-2-4-12(10)23-14/h1-7,13,21H
InChIKeyDSNADVRNERDIDA-UHFFFAOYSA-N
XLogP5.34
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.76
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-yloxy)-4,5-dichloroaniline
CID 107501103
(1S)-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
CID 9267878
2-(1,3-benzothiazol-2-yloxy)-5-fluoroaniline
CID 62367674
4-(1,3-benzothiazol-2-yloxy)-3-fluoroaniline
CID 43259362
4-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]butan-2-one;2-chloro-1,3-benzothiazole;4-(3-chloro-4-hydroxyphenyl)butan-2-one
CID 163427192
2-(4-chlorophenoxy)-1,3-benzothiazole
CID 11837172
4-(1,3-benzothiazol-2-yloxy)-5-fluoro-2-methylaniline
CID 114417456
2-(1,3-benzothiazol-2-yloxy)-5-methylbenzoic acid
CID 61396339
2-(3,4,5-trichlorophenyl)-1,3-benzothiazole
CID 50849600
1,3-benzothiazol-2-yl 2,2,2-trifluoroacetate
CID 91149401
1-[4-(1,3-benzothiazol-2-yloxy)-3-ethoxyphenyl]-3-(trifluoromethyl)pentan-3-ol
CID 154645764
2-methylsulfanyloxy-1,3-benzothiazole
CID 175220247

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol (CID 154645800) is 1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol is OC(c1ccc(Oc2nc3ccccc3s2)c(Cl)c1)C(F)(F)F.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol?
The InChIKey is DSNADVRNERDIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClF3NO2S/c16-9-7-8(13(21)15(17,18)19)5-6-11(9)22-14-20-10-3-1-2-4-12(10)23-14/h1-7,13,21H.
What are the key properties of 1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol?
1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol has a molecular weight of 359.76 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-yloxy)-3-chlorophenyl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 154645800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).