2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol

C28H16F6N2O2S2 — CID 158242760

IUPAC2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2cc(C(F)(F)F)ccc2s1.Oc1ccccc1-c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/2C14H8F3NOS/c2*15-14(16,17)8-5-6-12-10(7-8)18-13(20-12)9-3-1-2-4-11(9)19/h2*1-7,19H
InChIKeyGFSZPZIYNAHTMM-UHFFFAOYSA-N
MW590.57 g/mol
LogP9.38
Rot. Bonds2

About 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol

2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol (PubChem CID 158242760) has the molecular formula C28H16F6N2O2S2 and a molecular weight of 590.57 g/mol. Its IUPAC name is 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol.

Molecular Properties

Compound Name2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol
PubChem CID158242760
Molecular FormulaC28H16F6N2O2S2
Molecular Weight590.57 g/mol
Exact Mass590.06
IUPAC Name2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol
SMILESOc1ccccc1-c1nc2cc(C(F)(F)F)ccc2s1.Oc1ccccc1-c1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/2C14H8F3NOS/c2*15-14(16,17)8-5-6-12-10(7-8)18-13(20-12)9-3-1-2-4-11(9)19/h2*1-7,19H
InChIKeyGFSZPZIYNAHTMM-UHFFFAOYSA-N
XLogP9.38
TPSA66.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.57
LogP ≤ 59.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2'-Hydroxyphenyl)benzothiazole
CID 18874
4-Amino-2-(1,3-benzothiazol-2-yl)phenol
CID 738658
4-[5-(Trifluoromethyl)-1,3-benzothiazol-2-yl]phenol
CID 404999
2-(Bis(1,3-benzothiazol-2-ylthio)methyl)phenol
CID 241878
2-(2,4-Dihydroxyphenyl)-5-(trifluoromethyl)benzothiazole
CID 136165239
Alpha-(4-(6-methyl-2-benzothiazolyl)phenylimino)-O-cresol
CID 320585
3-(2-Fluorophenyl)-3-hydroxy-2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]acrylonitrile
CID 2955100
2-(2-Benzothiazolyl)-6-methylphenol
CID 135609553
2-(1,3-Benzothiazol-2-ylmethyl)phenol
CID 5272163
Bis(2-(2-hydroxyphenyl)benzothiazolate)
CID 21707781
2,2'-{(4-hydroxy-1,3-phenylene)di[(E)ethene-2,1-diyl]}bis(3-methyl-1,3-benzothiazol-3-ium)
CID 138753339
2-[(E)-{[4-(1,3-Benzothiazol-2-YL)phenyl]imino}methyl]phenol
CID 402449

Frequently Asked Questions

What is the IUPAC name of 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol?
The IUPAC name of 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol (CID 158242760) is 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol.
What is the SMILES notation for 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol?
The canonical SMILES for 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol is Oc1ccccc1-c1nc2cc(C(F)(F)F)ccc2s1.Oc1ccccc1-c1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol?
The InChIKey is GFSZPZIYNAHTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C14H8F3NOS/c2*15-14(16,17)8-5-6-12-10(7-8)18-13(20-12)9-3-1-2-4-11(9)19/h2*1-7,19H.
What are the key properties of 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol?
2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol has a molecular weight of 590.57 g/mol, XLogP of 9.38, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]phenol is sourced from PubChem (CID 158242760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).