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

C13H15F3N2OS2 — CID 14836835

IUPAC3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILESCCSCCn1/c(=N/C)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C13H15F3N2OS2/c1-3-20-7-6-18-10-5-4-9(19-13(14,15)16)8-11(10)21-12(18)17-2/h4-5,8H,3,6-7H2,1-2H3/b17-12-
InChIKeyOTWYSOVPVHLQRC-ATVHPVEESA-N
MW336.40 g/mol
LogP3.88
Rot. Bonds5

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

3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (PubChem CID 14836835) has the molecular formula C13H15F3N2OS2 and a molecular weight of 336.40 g/mol. Its IUPAC name is 3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.

Molecular Properties

Compound Name3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
PubChem CID14836835
Molecular FormulaC13H15F3N2OS2
Molecular Weight336.40 g/mol
Exact Mass336.06
IUPAC Name3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
SMILESCCSCCn1/c(=N/C)sc2cc(OC(F)(F)F)ccc21
InChIInChI=1S/C13H15F3N2OS2/c1-3-20-7-6-18-10-5-4-9(19-13(14,15)16)8-11(10)21-12(18)17-2/h4-5,8H,3,6-7H2,1-2H3/b17-12-
InChIKeyOTWYSOVPVHLQRC-ATVHPVEESA-N
XLogP3.88
TPSA26.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.40
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(2-ethylsulfonylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 19985474
3-(2-tert-butylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 14674477
3-(2-pyridin-4-ylsulfanylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine
CID 3076386
2,2,2-trifluoro-N-[3-[2-(4-phenylpiperazin-1-yl)ethyl]-6-(trifluoromethoxy)-1,3-benzothiazol-2-ylidene]acetamide
CID 10744476
3-(2-methylsulfonylethyl)-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine;hydrochloride
CID 67922388
methyl 4-[[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]carbamoyl]benzoate
CID 41124918
2-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]acetonitrile
CID 10516369
4-ethylsulfanyl-1-[1-methyl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazol-5-yl]butan-1-one
CID 58397457
N-(6-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7540616
3-[2-imino-6-(trifluoromethoxy)-1,3-benzothiazol-3-yl]propanenitrile;oxalic acid
CID 3076376
ethyl 2-(4-ethoxybenzoyl)imino-3-(2-methylsulfanylethyl)-1,3-benzothiazole-6-carboxylate
CID 41125445
2,4-dichloro-N-[6-methoxy-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41124888

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The IUPAC name of 3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine (CID 14836835) is 3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine.
What is the SMILES notation for 3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The canonical SMILES for 3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is CCSCCn1/c(=N/C)sc2cc(OC(F)(F)F)ccc21.
What is the InChIKey of 3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
The InChIKey is OTWYSOVPVHLQRC-ATVHPVEESA-N. The full InChI is InChI=1S/C13H15F3N2OS2/c1-3-20-7-6-18-10-5-4-9(19-13(14,15)16)8-11(10)21-12(18)17-2/h4-5,8H,3,6-7H2,1-2H3/b17-12-.
What are the key properties of 3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine?
3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine has a molecular weight of 336.40 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethylsulfanylethyl)-N-methyl-6-(trifluoromethoxy)-1,3-benzothiazol-2-imine is sourced from PubChem (CID 14836835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).