ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane

C20H16F6N4O4S2 — CID 162613787

IUPACethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1cc2c(cc1-c1nc3cc(S(=O)(=O)C(F)(F)F)ccc3o1)nc(C(F)(F)F)n2CC
InChIInChI=1S/C20H16F6N4O4S2/c1-3-30-14-9-16(35(27,31)4-2)11(8-12(14)29-18(30)19(21,22)23)17-28-13-7-10(5-6-15(13)34-17)36(32,33)20(24,25)26/h5-9,27H,3-4H2,1-2H3
InChIKeyFBFVXZDXPXHYLZ-UHFFFAOYSA-N
MW554.49 g/mol
LogP5.60
Rot. Bonds5

About ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane

ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane (PubChem CID 162613787) has the molecular formula C20H16F6N4O4S2 and a molecular weight of 554.49 g/mol. Its IUPAC name is ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane.

Molecular Properties

Compound Nameethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane
PubChem CID162613787
Molecular FormulaC20H16F6N4O4S2
Molecular Weight554.49 g/mol
Exact Mass554.05
IUPAC Nameethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane
SMILES[H]N=S(=O)(CC)c1cc2c(cc1-c1nc3cc(S(=O)(=O)C(F)(F)F)ccc3o1)nc(C(F)(F)F)n2CC
InChIInChI=1S/C20H16F6N4O4S2/c1-3-30-14-9-16(35(27,31)4-2)11(8-12(14)29-18(30)19(21,22)23)17-28-13-7-10(5-6-15(13)34-17)36(32,33)20(24,25)26/h5-9,27H,3-4H2,1-2H3
InChIKeyFBFVXZDXPXHYLZ-UHFFFAOYSA-N
XLogP5.60
TPSA118.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl-[3-ethyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-2-(trifluoromethyl)benzimidazol-5-yl]-imino-oxo-λ6-sulfane
CID 162613781
2-[3-cyclopropyl-5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]ethynyl-trimethylsilane
CID 178166371
5-ethylsulfonyl-N-(2,2,2-trifluoroethoxy)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]pyridine-3-carboxamide
CID 142396865
2-methyl-2-[(2-methyl-1,3-benzoxazol-5-yl)sulfonyl]propan-1-amine
CID 116855218
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-5-(trifluoromethylsulfonyl)-1,3-benzoxazole
CID 168854035
2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-4-(5-fluoro-2-pyridinyl)-1,2,4-triazol-3-one
CID 156895325
2-[2-(1,3-benzodioxol-5-yl)ethenyl]-1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole
CID 4789181
1-ethyl-5-(trifluoromethylsulfonyl)benzimidazole
CID 22903244
4-(3-chlorophenyl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 156895291
ethyl N-[3-ethylsulfonyl-2-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]quinolin-7-yl]carbamate
CID 142370713
4-(4-chlorocyclohexa-1,3-dien-1-yl)-2-[5-ethylsulfonyl-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]-2-pyridinyl]-1,2,4-triazol-3-one
CID 156895345
5-ethylsulfonyl-2-naphthalen-1-yl-1,3-benzoxazole
CID 53238599

Frequently Asked Questions

What is the IUPAC name of ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane?
The IUPAC name of ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane (CID 162613787) is ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane.
What is the SMILES notation for ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane?
The canonical SMILES for ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane is [H]N=S(=O)(CC)c1cc2c(cc1-c1nc3cc(S(=O)(=O)C(F)(F)F)ccc3o1)nc(C(F)(F)F)n2CC.
What is the InChIKey of ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane?
The InChIKey is FBFVXZDXPXHYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F6N4O4S2/c1-3-30-14-9-16(35(27,31)4-2)11(8-12(14)29-18(30)19(21,22)23)17-28-13-7-10(5-6-15(13)34-17)36(32,33)20(24,25)26/h5-9,27H,3-4H2,1-2H3.
What are the key properties of ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane?
ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane has a molecular weight of 554.49 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 ethyl-[3-ethyl-2-(trifluoromethyl)-6-[5-(trifluoromethylsulfonyl)-1,3-benzoxazol-2-yl]benzimidazol-5-yl]-imino-oxo-λ6-sulfane is sourced from PubChem (CID 162613787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).