N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine

C15H8F6N2O2S — CID 2220129

IUPACN-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C15H8F6N2O2S/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)22-13-11-3-1-2-4-12(11)26(24,25)23-13/h1-7H,(H,22,23)
InChIKeyBMTRZTPPTZHACH-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.29
Rot. Bonds1

About N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine

N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine (PubChem CID 2220129) has the molecular formula C15H8F6N2O2S and a molecular weight of 394.30 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine.

Molecular Properties

Compound NameN-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
PubChem CID2220129
Molecular FormulaC15H8F6N2O2S
Molecular Weight394.30 g/mol
Exact Mass394.02
IUPAC NameN-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine
SMILESO=S1(=O)N=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C15H8F6N2O2S/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)22-13-11-3-1-2-4-12(11)26(24,25)23-13/h1-7H,(H,22,23)
InChIKeyBMTRZTPPTZHACH-UHFFFAOYSA-N
XLogP4.29
TPSA58.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine (CID 2220129) is N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine.
What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine is O=S1(=O)N=C(Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
The InChIKey is BMTRZTPPTZHACH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F6N2O2S/c16-14(17,18)8-5-9(15(19,20)21)7-10(6-8)22-13-11-3-1-2-4-12(11)26(24,25)23-13/h1-7H,(H,22,23).
What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine?
N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine has a molecular weight of 394.30 g/mol, XLogP of 4.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis(trifluoromethyl)phenyl]-1,1-dioxo-1,2-benzothiazol-3-amine is sourced from PubChem (CID 2220129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).