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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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).