[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

C18H15FN2O6S — CID 135766380

IUPAC[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H15FN2O6S/c1-26-15-7-6-11(19)8-13(15)14(22)10-27-17(23)9-20-18-12-4-2-3-5-16(12)28(24,25)21-18/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyLCXKEOZXAOAXNP-UHFFFAOYSA-N
MW406.39 g/mol
LogP1.30
Rot. Bonds6

About [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate

[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (PubChem CID 135766380) has the molecular formula C18H15FN2O6S and a molecular weight of 406.39 g/mol. Its IUPAC name is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.

Molecular Properties

Compound Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
PubChem CID135766380
Molecular FormulaC18H15FN2O6S
Molecular Weight406.39 g/mol
Exact Mass406.06
IUPAC Name[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
SMILESCOc1ccc(F)cc1C(=O)COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21
InChIInChI=1S/C18H15FN2O6S/c1-26-15-7-6-11(19)8-13(15)14(22)10-27-17(23)9-20-18-12-4-2-3-5-16(12)28(24,25)21-18/h2-8H,9-10H2,1H3,(H,20,21)
InChIKeyLCXKEOZXAOAXNP-UHFFFAOYSA-N
XLogP1.30
TPSA111.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-difluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135583023
[2-(2,5-dimethylthiophen-3-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135798300
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 40565888
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 3,3-diphenylpropanoate
CID 16611351
[2-(2,5-diethylphenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135889373
[(2S)-1-amino-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766471
[2-(azepan-1-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766524
(2-oxo-2-piperidin-1-ylethyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766589
(4-amino-3-cyano-2-oxopent-3-enyl) 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135447933
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-(2,3-dioxoindol-1-yl)acetate
CID 7804310
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 4-methoxynaphthalene-1-carboxylate
CID 8597308
[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate
CID 135766450

Frequently Asked Questions

What is the IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The IUPAC name of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate (CID 135766380) is [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate.
What is the SMILES notation for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The canonical SMILES for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is COc1ccc(F)cc1C(=O)COC(=O)C/N=C1\NS(=O)(=O)c2ccccc21.
What is the InChIKey of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
The InChIKey is LCXKEOZXAOAXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O6S/c1-26-15-7-6-11(19)8-13(15)14(22)10-27-17(23)9-20-18-12-4-2-3-5-16(12)28(24,25)21-18/h2-8H,9-10H2,1H3,(H,20,21).
What are the key properties of [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate?
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate has a molecular weight of 406.39 g/mol, XLogP of 1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]acetate is sourced from PubChem (CID 135766380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).