2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C18H17FN2O5S — CID 135714183

IUPAC2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCCOc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O5S/c19-13-5-7-14(8-6-13)25-11-12-26-17(22)9-10-20-18-15-3-1-2-4-16(15)27(23,24)21-18/h1-8H,9-12H2,(H,20,21)
InChIKeyDFUNYPMSDCTMMO-UHFFFAOYSA-N
MW392.41 g/mol
LogP1.88
Rot. Bonds7

About 2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135714183) has the molecular formula C18H17FN2O5S and a molecular weight of 392.41 g/mol. Its IUPAC name is 2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135714183
Molecular FormulaC18H17FN2O5S
Molecular Weight392.41 g/mol
Exact Mass392.08
IUPAC Name2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCCOc1ccc(F)cc1
InChIInChI=1S/C18H17FN2O5S/c19-13-5-7-14(8-6-13)25-11-12-26-17(22)9-10-20-18-15-3-1-2-4-16(15)27(23,24)21-18/h1-8H,9-12H2,(H,20,21)
InChIKeyDFUNYPMSDCTMMO-UHFFFAOYSA-N
XLogP1.88
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 51.88
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

2-(2-fluorophenoxy)ethyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925635
3-methylbutyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135935777
[2-(2,5-difluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583023
(4-fluorophenyl)methyl 6-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]hexanoate
CID 135925649
(1,3-dioxoisoindol-2-yl)methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135714227
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135886804
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N'-[2-(4-fluorophenyl)acetyl]propanehydrazide
CID 135673913
3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]-N-[4-(2,2,2-trifluoroethoxy)phenyl]propanamide
CID 135569837
2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]ethyl 2-methylpropanoate
CID 135404021
ethyl 3-[3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyloxy]benzoate
CID 135795623
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]methyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135569909
[(2S)-1-(dimethylamino)-1-oxopropan-2-yl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136701382

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of 2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135714183) is 2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for 2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for 2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCCOc1ccc(F)cc1.
What is the InChIKey of 2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is DFUNYPMSDCTMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O5S/c19-13-5-7-14(8-6-13)25-11-12-26-17(22)9-10-20-18-15-3-1-2-4-16(15)27(23,24)21-18/h1-8H,9-12H2,(H,20,21).
What are the key properties of 2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 392.41 g/mol, XLogP of 1.88, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenoxy)ethyl 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135714183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).