3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

C13H15F3N2O3S2 — CID 19985474

IUPAC3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILESCCS(=O)(=O)CCn1/c(=N/C)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C13H15F3N2O3S2/c1-3-23(19,20)7-6-18-10-5-4-9(21-13(14,15)16)8-11(10)22-12(18)17-2/h4-5,8H,3,6-7H2,1-2H3/b17-12-
InChIKeyUNXNPSMFPIAFMC-ATVHPVEESA-N
MW368.40 g/mol
LogP2.57
Rot. Bonds5

About 3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine

3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (PubChem CID 19985474) has the molecular formula C13H15F3N2O3S2 and a molecular weight of 368.40 g/mol. Its IUPAC name is 3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
PubChem CID19985474
Molecular FormulaC13H15F3N2O3S2
Molecular Weight368.40 g/mol
Exact Mass368.05
IUPAC Name3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILESCCS(=O)(=O)CCn1/c(=N/C)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C13H15F3N2O3S2/c1-3-23(19,20)7-6-18-10-5-4-9(21-13(14,15)16)8-11(10)22-12(18)17-2/h4-5,8H,3,6-7H2,1-2H3/b17-12-
InChIKeyUNXNPSMFPIAFMC-ATVHPVEESA-N
XLogP2.57
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.40
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 14836835
3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 67922388
2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide
CID 10744476
3-(2-ethylsulfonylethyl)-6-(1,1,2,2,2-pentafluoroethyl)-1,3-benzothiazol-2-imine
CID 10667991
3-ethyl-2-oxo-N-[4-(trifluoromethoxy)phenyl]-1,3-benzothiazole-6-sulfonamide
CID 100500053
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540616
3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 14674477
(NZ)-4-methoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937438
2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile
CID 10516369
N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 40891775
(NZ)-N-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937386
3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid
CID 3076376

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (CID 19985474) is 3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is CCS(=O)(=O)CCn1/c(=N/C)sc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The InChIKey is UNXNPSMFPIAFMC-ATVHPVEESA-N. The full InChI is InChI=1S/C13H15F3N2O3S2/c1-3-23(19,20)7-6-18-10-5-4-9(21-13(14,15)16)8-11(10)22-12(18)17-2/h4-5,8H,3,6-7H2,1-2H3/b17-12-.
What are the key properties of 3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine has a molecular weight of 368.40 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 19985474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).