2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate

C21H23FN2O5S — CID 135925635

IUPAC2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
SMILESO=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)OCCOc1ccccc1F
InChIInChI=1S/C21H23FN2O5S/c22-17-9-4-5-10-18(17)28-14-15-29-20(25)12-2-1-7-13-23-21-16-8-3-6-11-19(16)30(26,27)24-21/h3-6,8-11H,1-2,7,12-15H2,(H,23,24)
InChIKeyBYPMLXQKTGEUHP-UHFFFAOYSA-N
MW434.49 g/mol
LogP3.05
Rot. Bonds10

About 2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate

2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate (PubChem CID 135925635) has the molecular formula C21H23FN2O5S and a molecular weight of 434.49 g/mol. Its IUPAC name is 2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate.

Molecular Properties

Compound Name2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
PubChem CID135925635
Molecular FormulaC21H23FN2O5S
Molecular Weight434.49 g/mol
Exact Mass434.13
IUPAC Name2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
SMILESO=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)OCCOc1ccccc1F
InChIInChI=1S/C21H23FN2O5S/c22-17-9-4-5-10-18(17)28-14-15-29-20(25)12-2-1-7-13-23-21-16-8-3-6-11-19(16)30(26,27)24-21/h3-6,8-11H,1-2,7,12-15H2,(H,23,24)
InChIKeyBYPMLXQKTGEUHP-UHFFFAOYSA-N
XLogP3.05
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.49
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714183
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-(2-fluorophenyl)hexanamide
CID 137275630
naphthalen-1-ylmethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925632
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl] 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925634
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583023
6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-pyridin-2-ylhexanamide
CID 137263923
1,1-dioxo-N-[2-[2-(trifluoromethyl)phenoxy]ethyl]-1,2-benzothiazol-3-imine
CID 137268150
[(2S)-1-(3,4-difluorophenyl)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135935193
[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
CID 135858352
(1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714227

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The IUPAC name of 2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate (CID 135925635) is 2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate.
What is the SMILES notation for 2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The canonical SMILES for 2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate is O=C(CCCCC/N=C1\NS(=O)(=O)c2ccccc21)OCCOc1ccccc1F.
What is the InChIKey of 2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
The InChIKey is BYPMLXQKTGEUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O5S/c22-17-9-4-5-10-18(17)28-14-15-29-20(25)12-2-1-7-13-23-21-16-8-3-6-11-19(16)30(26,27)24-21/h3-6,8-11H,1-2,7,12-15H2,(H,23,24).
What are the key properties of 2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate?
2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate has a molecular weight of 434.49 g/mol, XLogP of 3.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate is sourced from PubChem (CID 135925635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).