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

C18H15FN2O5S — CID 135583054

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O5S/c19-13-7-5-12(6-8-13)15(22)11-26-17(23)9-10-20-18-14-3-1-2-4-16(14)27(24,25)21-18/h1-8H,9-11H2,(H,20,21)
InChIKeyBHQVZHDINLYKNI-UHFFFAOYSA-N
MW390.39 g/mol
LogP1.68
Rot. Bonds6

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

[2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (PubChem CID 135583054) has the molecular formula C18H15FN2O5S and a molecular weight of 390.39 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
PubChem CID135583054
Molecular FormulaC18H15FN2O5S
Molecular Weight390.39 g/mol
Exact Mass390.07
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate
SMILESO=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(F)cc1
InChIInChI=1S/C18H15FN2O5S/c19-13-7-5-12(6-8-13)15(22)11-26-17(23)9-10-20-18-14-3-1-2-4-16(14)27(24,25)21-18/h1-8H,9-11H2,(H,20,21)
InChIKeyBHQVZHDINLYKNI-UHFFFAOYSA-N
XLogP1.68
TPSA101.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate (CID 135583054) is [2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is O=C(CC/N=C1\NS(=O)(=O)c2ccccc21)OCC(=O)c1ccc(F)cc1.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
The InChIKey is BHQVZHDINLYKNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN2O5S/c19-13-7-5-12(6-8-13)15(22)11-26-17(23)9-10-20-18-14-3-1-2-4-16(14)27(24,25)21-18/h1-8H,9-11H2,(H,20,21).
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate?
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate has a molecular weight of 390.39 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] 3-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]propanoate is sourced from PubChem (CID 135583054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).