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

C12H14F3N3O3S2 — CID 10714135

IUPAC2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS(=O)(=O)N(C)C
InChIInChI=1S/C12H14F3N3O3S2/c1-17(2)23(19,20)6-5-18-9-4-3-8(21-12(13,14)15)7-10(9)22-11(18)16/h3-4,7,16H,5-6H2,1-2H3/b16-11-
InChIKeyMFBFTVGGZIIWAV-WJDWOHSUSA-N
MW369.39 g/mol
LogP1.97
Rot. Bonds5

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

2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide (PubChem CID 10714135) has the molecular formula C12H14F3N3O3S2 and a molecular weight of 369.39 g/mol. Its IUPAC name is 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide.

Molecular Properties

Compound Name2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide
PubChem CID10714135
Molecular FormulaC12H14F3N3O3S2
Molecular Weight369.39 g/mol
Exact Mass369.04
IUPAC Name2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide
SMILES[H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS(=O)(=O)N(C)C
InChIInChI=1S/C12H14F3N3O3S2/c1-17(2)23(19,20)6-5-18-9-4-3-8(21-12(13,14)15)7-10(9)22-11(18)16/h3-4,7,16H,5-6H2,1-2H3/b16-11-
InChIKeyMFBFTVGGZIIWAV-WJDWOHSUSA-N
XLogP1.97
TPSA75.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.39
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide?
The IUPAC name of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide (CID 10714135) is 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide.
What is the SMILES notation for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide?
The canonical SMILES for 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide is [H]/N=c1\sc2cc(OC(F)(F)F)ccc2n1CCS(=O)(=O)N(C)C.
What is the InChIKey of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide?
The InChIKey is MFBFTVGGZIIWAV-WJDWOHSUSA-N. The full InChI is InChI=1S/C12H14F3N3O3S2/c1-17(2)23(19,20)6-5-18-9-4-3-8(21-12(13,14)15)7-10(9)22-11(18)16/h3-4,7,16H,5-6H2,1-2H3/b16-11-.
What are the key properties of 2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide?
2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]-N,N-dimethylethanesulfonamide has a molecular weight of 369.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 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]-N,N-dimethylethanesulfonamide is sourced from PubChem (CID 10714135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).