[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

C20H20FN3O5S — CID 135870941

IUPAC[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESCC(OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1F
InChIInChI=1S/C20H20FN3O5S/c1-13(20(26)23-16-9-4-3-8-15(16)21)29-18(25)11-6-12-22-19-14-7-2-5-10-17(14)30(27,28)24-19/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,24)(H,23,26)
InChIKeyWOLOTKWWKGPCKL-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.21
Rot. Bonds7

About [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate

[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (PubChem CID 135870941) has the molecular formula C20H20FN3O5S and a molecular weight of 433.46 g/mol. Its IUPAC name is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.

Molecular Properties

Compound Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
PubChem CID135870941
Molecular FormulaC20H20FN3O5S
Molecular Weight433.46 g/mol
Exact Mass433.11
IUPAC Name[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate
SMILESCC(OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1F
InChIInChI=1S/C20H20FN3O5S/c1-13(20(26)23-16-9-4-3-8-15(16)21)29-18(25)11-6-12-22-19-14-7-2-5-10-17(14)30(27,28)24-19/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,24)(H,23,26)
InChIKeyWOLOTKWWKGPCKL-UHFFFAOYSA-N
XLogP2.21
TPSA113.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.21
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The IUPAC name of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate (CID 135870941) is [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate.
What is the SMILES notation for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The canonical SMILES for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is CC(OC(=O)CCC/N=C1\NS(=O)(=O)c2ccccc21)C(=O)Nc1ccccc1F.
What is the InChIKey of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
The InChIKey is WOLOTKWWKGPCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O5S/c1-13(20(26)23-16-9-4-3-8-15(16)21)29-18(25)11-6-12-22-19-14-7-2-5-10-17(14)30(27,28)24-19/h2-5,7-10,13H,6,11-12H2,1H3,(H,22,24)(H,23,26).
What are the key properties of [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate?
[1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate has a molecular weight of 433.46 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluoroanilino)-1-oxopropan-2-yl] 4-[(1,1-dioxo-1,2-benzothiazol-3-ylidene)amino]butanoate is sourced from PubChem (CID 135870941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).