2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride

C12H15ClF3N3O3S2 — CID 3076383

IUPAC2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride
SMILESCl.[H]/N=c1\sc2cc(OC(F)(F)F)cc(CC)c2n1CCS(N)(=O)=O
InChIInChI=1S/C12H14F3N3O3S2.ClH/c1-2-7-5-8(21-12(13,14)15)6-9-10(7)18(11(16)22-9)3-4-23(17,19)20;/h5-6,16H,2-4H2,1H3,(H2,17,19,20);1H/b16-11-;
InChIKeyCHOKJRMDLLOLHL-MWVRIADDSA-N
MW405.85 g/mol
LogP2.35
Rot. Bonds5

About 2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride

2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride (PubChem CID 3076383) has the molecular formula C12H15ClF3N3O3S2 and a molecular weight of 405.85 g/mol. Its IUPAC name is 2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride
PubChem CID3076383
Molecular FormulaC12H15ClF3N3O3S2
Molecular Weight405.85 g/mol
Exact Mass405.02
IUPAC Name2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride
SMILESCl.[H]/N=c1\sc2cc(OC(F)(F)F)cc(CC)c2n1CCS(N)(=O)=O
InChIInChI=1S/C12H14F3N3O3S2.ClH/c1-2-7-5-8(21-12(13,14)15)6-9-10(7)18(11(16)22-9)3-4-23(17,19)20;/h5-6,16H,2-4H2,1H3,(H2,17,19,20);1H/b16-11-;
InChIKeyCHOKJRMDLLOLHL-MWVRIADDSA-N
XLogP2.35
TPSA98.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.85
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride?
The IUPAC name of 2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride (CID 3076383) is 2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride.
What is the SMILES notation for 2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride?
The canonical SMILES for 2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride is Cl.[H]/N=c1\sc2cc(OC(F)(F)F)cc(CC)c2n1CCS(N)(=O)=O.
What is the InChIKey of 2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride?
The InChIKey is CHOKJRMDLLOLHL-MWVRIADDSA-N. The full InChI is InChI=1S/C12H14F3N3O3S2.ClH/c1-2-7-5-8(21-12(13,14)15)6-9-10(7)18(11(16)22-9)3-4-23(17,19)20;/h5-6,16H,2-4H2,1H3,(H2,17,19,20);1H/b16-11-;.
What are the key properties of 2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride?
2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride has a molecular weight of 405.85 g/mol, XLogP of 2.35, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-ethyl-2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide;hydrochloride is sourced from PubChem (CID 3076383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).