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2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol

C15H17F3N2OS2 — CID 133357870

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol
SMILESCCSC1CCC1(O)CNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C15H17F3N2OS2/c1-2-22-12-5-6-14(12,21)8-19-13-20-10-7-9(15(16,17)18)3-4-11(10)23-13/h3-4,7,12,21H,2,5-6,8H2,1H3,(H,19,20)
InChIKeyBOSRRXBGQHEMNI-UHFFFAOYSA-N
MW362.44 g/mol
LogP4.37
Rot. Bonds5

About 2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol

2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol (PubChem CID 133357870) has the molecular formula C15H17F3N2OS2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol.

Molecular Properties

Compound Name2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol
PubChem CID133357870
Molecular FormulaC15H17F3N2OS2
Molecular Weight362.44 g/mol
Exact Mass362.07
IUPAC Name2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol
SMILESCCSC1CCC1(O)CNc1nc2cc(C(F)(F)F)ccc2s1
InChIInChI=1S/C15H17F3N2OS2/c1-2-22-12-5-6-14(12,21)8-19-13-20-10-7-9(15(16,17)18)3-4-11(10)23-13/h3-4,7,12,21H,2,5-6,8H2,1H3,(H,19,20)
InChIKeyBOSRRXBGQHEMNI-UHFFFAOYSA-N
XLogP4.37
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol?
The IUPAC name of 2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol (CID 133357870) is 2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol.
What is the SMILES notation for 2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol?
The canonical SMILES for 2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol is CCSC1CCC1(O)CNc1nc2cc(C(F)(F)F)ccc2s1.
What is the InChIKey of 2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol?
The InChIKey is BOSRRXBGQHEMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N2OS2/c1-2-22-12-5-6-14(12,21)8-19-13-20-10-7-9(15(16,17)18)3-4-11(10)23-13/h3-4,7,12,21H,2,5-6,8H2,1H3,(H,19,20).
What are the key properties of 2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol?
2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol has a molecular weight of 362.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-1-[[[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]amino]methyl]cyclobutan-1-ol is sourced from PubChem (CID 133357870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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