3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol

C18H15F3N2O2S — CID 71846745

IUPAC3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol
SMILESOc1cccc(C2CN(c3nc4cc(C(F)(F)F)ccc4s3)CCO2)c1
InChIInChI=1S/C18H15F3N2O2S/c19-18(20,21)12-4-5-16-14(9-12)22-17(26-16)23-6-7-25-15(10-23)11-2-1-3-13(24)8-11/h1-5,8-9,15,24H,6-7,10H2
InChIKeyVRRGZCHGLSSEBY-UHFFFAOYSA-N
MW380.39 g/mol
LogP4.60
Rot. Bonds2

About 3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol

3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol (PubChem CID 71846745) has the molecular formula C18H15F3N2O2S and a molecular weight of 380.39 g/mol. Its IUPAC name is 3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol.

Molecular Properties

Compound Name3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol
PubChem CID71846745
Molecular FormulaC18H15F3N2O2S
Molecular Weight380.39 g/mol
Exact Mass380.08
IUPAC Name3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol
SMILESOc1cccc(C2CN(c3nc4cc(C(F)(F)F)ccc4s3)CCO2)c1
InChIInChI=1S/C18H15F3N2O2S/c19-18(20,21)12-4-5-16-14(9-12)22-17(26-16)23-6-7-25-15(10-23)11-2-1-3-13(24)8-11/h1-5,8-9,15,24H,6-7,10H2
InChIKeyVRRGZCHGLSSEBY-UHFFFAOYSA-N
XLogP4.60
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol?
The IUPAC name of 3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol (CID 71846745) is 3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol.
What is the SMILES notation for 3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol?
The canonical SMILES for 3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol is Oc1cccc(C2CN(c3nc4cc(C(F)(F)F)ccc4s3)CCO2)c1.
What is the InChIKey of 3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol?
The InChIKey is VRRGZCHGLSSEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O2S/c19-18(20,21)12-4-5-16-14(9-12)22-17(26-16)23-6-7-25-15(10-23)11-2-1-3-13(24)8-11/h1-5,8-9,15,24H,6-7,10H2.
What are the key properties of 3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol?
3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol has a molecular weight of 380.39 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]morpholin-2-yl]phenol is sourced from PubChem (CID 71846745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).