3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide

C15H7F6NO2S — CID 56946145

IUPAC3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C15H7F6NO2S/c16-14(17,18)9-5-8(6-10(7-9)15(19,20)21)13-11-3-1-2-4-12(11)25(23,24)22-13/h1-7H
InChIKeyGGIDFSJWHZMQDA-UHFFFAOYSA-N
MW379.28 g/mol
LogP4.26
Rot. Bonds1

About 3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide

3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide (PubChem CID 56946145) has the molecular formula C15H7F6NO2S and a molecular weight of 379.28 g/mol. Its IUPAC name is 3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide.

Molecular Properties

Compound Name3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide
PubChem CID56946145
Molecular FormulaC15H7F6NO2S
Molecular Weight379.28 g/mol
Exact Mass379.01
IUPAC Name3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide
SMILESO=S1(=O)N=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C15H7F6NO2S/c16-14(17,18)9-5-8(6-10(7-9)15(19,20)21)13-11-3-1-2-4-12(11)25(23,24)22-13/h1-7H
InChIKeyGGIDFSJWHZMQDA-UHFFFAOYSA-N
XLogP4.26
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide?
The IUPAC name of 3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide (CID 56946145) is 3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide.
What is the SMILES notation for 3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide?
The canonical SMILES for 3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide is O=S1(=O)N=C(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide?
The InChIKey is GGIDFSJWHZMQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H7F6NO2S/c16-14(17,18)9-5-8(6-10(7-9)15(19,20)21)13-11-3-1-2-4-12(11)25(23,24)22-13/h1-7H.
What are the key properties of 3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide?
3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide has a molecular weight of 379.28 g/mol, XLogP of 4.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(trifluoromethyl)phenyl]-1,2-benzothiazole 1,1-dioxide is sourced from PubChem (CID 56946145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).