2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide

C10H10F3N3O3S2 — CID 3076380

IUPAC2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS(N)(=O)=O
InChIInChI=1S/C10H10F3N3O3S2/c11-10(12,13)19-6-1-2-7-8(5-6)20-9(14)16(7)3-4-21(15,17)18/h1-2,5,14H,3-4H2,(H2,15,17,18)/b14-9-
InChIKeyRBIOHUQDHQKBQM-ZROIWOOFSA-N
MW341.34 g/mol
LogP1.37
Rot. Bonds4

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

2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide (PubChem CID 3076380) has the molecular formula C10H10F3N3O3S2 and a molecular weight of 341.34 g/mol. Its IUPAC name is 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide.

Molecular Properties

Compound Name2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide
PubChem CID3076380
Molecular FormulaC10H10F3N3O3S2
Molecular Weight341.34 g/mol
Exact Mass341.01
IUPAC Name2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS(N)(=O)=O
InChIInChI=1S/C10H10F3N3O3S2/c11-10(12,13)19-6-1-2-7-8(5-6)20-9(14)16(7)3-4-21(15,17)18/h1-2,5,14H,3-4H2,(H2,15,17,18)/b14-9-
InChIKeyRBIOHUQDHQKBQM-ZROIWOOFSA-N
XLogP1.37
TPSA98.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-Methoxy-3-methyl-1,3-benzothiazol-2-imine
CID 314212
2(3H)-Benzothiazolimine, 3-methyl-6-(trifluoromethoxy)-
CID 3076399
3(2H)-Benzothiazoleacetamide, 2-imino-6-(trifluoromethoxy)-
CID 3076412
N-(3-(difluoromethyl)-6-ethoxy-1,3-benzothiazol-2(3H)-ylidene)-4-methoxybenzenesulfonamide
CID 9617853
(E)-2-((4-fluorophenyl)sulfonyl)-N-(6-methoxy-3-methylbenzo[d]thiazol-2(3H)-ylidene)acetamide
CID 18573262
3-(2-Hydroxyethyl)-2-imino-6-trifluoromethoxybenzothiazoline
CID 3076252
3-Propyl-6-(trifluoromethoxy)benzothiazole-2(3H)-imine
CID 3076403
(RS)-2-imino-3-(3-methylsulphinylpropyl)-6-trifluoromethoxybenzothiazoline
CID 9927804
2(3H)-Benzothiazolimine, 3-[3-(methylthio)propyl]-6-(trifluoromethoxy)-
CID 10543830
3-(2-Methylsulfinylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 10543960
3-[2-(4-Phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 10550153
3-(3-Methylsulfonylpropyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 10760590

Frequently Asked Questions

What is the IUPAC name of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide?
The IUPAC name of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide (CID 3076380) is 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide.
What is the SMILES notation for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide?
The canonical SMILES for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS(N)(=O)=O.
What is the InChIKey of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide?
The InChIKey is RBIOHUQDHQKBQM-ZROIWOOFSA-N. The full InChI is InChI=1S/C10H10F3N3O3S2/c11-10(12,13)19-6-1-2-7-8(5-6)20-9(14)16(7)3-4-21(15,17)18/h1-2,5,14H,3-4H2,(H2,15,17,18)/b14-9-.
What are the key properties of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide?
2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide has a molecular weight of 341.34 g/mol, XLogP of 1.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]ethanesulfonamide is sourced from PubChem (CID 3076380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).