N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

C18H12F6N4O3S2 — CID 58397616

IUPACN-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(S(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C18H12F6N4O3S2/c1-2-28-13-6-4-10(33(29,30)18(22,23)24)8-12(13)25-15(28)27-16-26-11-5-3-9(7-14(11)32-16)31-17(19,20)21/h3-8H,2H2,1H3,(H,25,26,27)
InChIKeyNLXAAOCUMRKEBC-UHFFFAOYSA-N
MW510.44 g/mol
LogP5.60
Rot. Bonds5

About N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine

N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (PubChem CID 58397616) has the molecular formula C18H12F6N4O3S2 and a molecular weight of 510.44 g/mol. Its IUPAC name is N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
PubChem CID58397616
Molecular FormulaC18H12F6N4O3S2
Molecular Weight510.44 g/mol
Exact Mass510.03
IUPAC NameN-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine
SMILESCCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(S(=O)(=O)C(F)(F)F)ccc21
InChIInChI=1S/C18H12F6N4O3S2/c1-2-28-13-6-4-10(33(29,30)18(22,23)24)8-12(13)25-15(28)27-16-26-11-5-3-9(7-14(11)32-16)31-17(19,20)21/h3-8H,2H2,1H3,(H,25,26,27)
InChIKeyNLXAAOCUMRKEBC-UHFFFAOYSA-N
XLogP5.60
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.44
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The IUPAC name of N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine (CID 58397616) is N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is CCn1c(Nc2nc3ccc(OC(F)(F)F)cc3s2)nc2cc(S(=O)(=O)C(F)(F)F)ccc21.
What is the InChIKey of N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
The InChIKey is NLXAAOCUMRKEBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F6N4O3S2/c1-2-28-13-6-4-10(33(29,30)18(22,23)24)8-12(13)25-15(28)27-16-26-11-5-3-9(7-14(11)32-16)31-17(19,20)21/h3-8H,2H2,1H3,(H,25,26,27).
What are the key properties of N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine?
N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine has a molecular weight of 510.44 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-5-(trifluoromethylsulfonyl)benzimidazol-2-yl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 58397616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).