[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

C18H15ClFN3O5S — CID 135756840

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H15ClFN3O5S/c1-10(21-17-12-4-2-3-5-15(12)29(26,27)23-17)18(25)28-9-16(24)22-11-6-7-14(20)13(19)8-11/h2-8,10H,9H2,1H3,(H,21,23)(H,22,24)/t10-/m0/s1
InChIKeyWNRNGZBUTNRGLE-JTQLQIEISA-N
MW439.85 g/mol
LogP2.09
Rot. Bonds5

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135756840) has the molecular formula C18H15ClFN3O5S and a molecular weight of 439.85 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135756840
Molecular FormulaC18H15ClFN3O5S
Molecular Weight439.85 g/mol
Exact Mass439.04
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESC[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H15ClFN3O5S/c1-10(21-17-12-4-2-3-5-15(12)29(26,27)23-17)18(25)28-9-16(24)22-11-6-7-14(20)13(19)8-11/h2-8,10H,9H2,1H3,(H,21,23)(H,22,24)/t10-/m0/s1
InChIKeyWNRNGZBUTNRGLE-JTQLQIEISA-N
XLogP2.09
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.85
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(naphthalen-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135732254
[2-(3-methylanilino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756856
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756843
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135702678
ethyl 2-[[2-[(2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoyl]oxyacetyl]amino]benzoate
CID 136755002
[2-[(3-carbamoylthiophen-2-yl)amino]-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135447658
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2R)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756826
(3,4-dichlorophenyl)methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135582697
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 136748825
[2-(5-chlorothiophen-2-yl)-2-oxoethyl] 2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135528012
[4-amino-6-(4-chloroanilino)-1,3,5-triazin-2-yl]methyl (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135914846
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
CID 135756790

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135756840) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is C[C@H](/N=C1\NS(=O)(=O)c2ccccc21)C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is WNRNGZBUTNRGLE-JTQLQIEISA-N. The full InChI is InChI=1S/C18H15ClFN3O5S/c1-10(21-17-12-4-2-3-5-15(12)29(26,27)23-17)18(25)28-9-16(24)22-11-6-7-14(20)13(19)8-11/h2-8,10H,9H2,1H3,(H,21,23)(H,22,24)/t10-/m0/s1.
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 439.85 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] (2S)-2-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135756840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).