[3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid

C17H17BFN3O5S — CID 142448965

IUPAC[3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
SMILESCCN(/N=C/c1ccc(F)c(OC)c1)C1=NS(=O)(=O)c2cc(B(O)O)ccc21
InChIInChI=1S/C17H17BFN3O5S/c1-3-22(20-10-11-4-7-14(19)15(8-11)27-2)17-13-6-5-12(18(23)24)9-16(13)28(25,26)21-17/h4-10,23-24H,3H2,1-2H3/b20-10+
InChIKeyWDJWYFXYABMABV-KEBDBYFISA-N
MW405.22 g/mol
LogP0.32
Rot. Bonds5

About [3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid

[3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid (PubChem CID 142448965) has the molecular formula C17H17BFN3O5S and a molecular weight of 405.22 g/mol. Its IUPAC name is [3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid.

Molecular Properties

Compound Name[3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
PubChem CID142448965
Molecular FormulaC17H17BFN3O5S
Molecular Weight405.22 g/mol
Exact Mass405.10
IUPAC Name[3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
SMILESCCN(/N=C/c1ccc(F)c(OC)c1)C1=NS(=O)(=O)c2cc(B(O)O)ccc21
InChIInChI=1S/C17H17BFN3O5S/c1-3-22(20-10-11-4-7-14(19)15(8-11)27-2)17-13-6-5-12(18(23)24)9-16(13)28(25,26)21-17/h4-10,23-24H,3H2,1-2H3/b20-10+
InChIKeyWDJWYFXYABMABV-KEBDBYFISA-N
XLogP0.32
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid?
The IUPAC name of [3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid (CID 142448965) is [3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid.
What is the SMILES notation for [3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid?
The canonical SMILES for [3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid is CCN(/N=C/c1ccc(F)c(OC)c1)C1=NS(=O)(=O)c2cc(B(O)O)ccc21.
What is the InChIKey of [3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid?
The InChIKey is WDJWYFXYABMABV-KEBDBYFISA-N. The full InChI is InChI=1S/C17H17BFN3O5S/c1-3-22(20-10-11-4-7-14(19)15(8-11)27-2)17-13-6-5-12(18(23)24)9-16(13)28(25,26)21-17/h4-10,23-24H,3H2,1-2H3/b20-10+.
What are the key properties of [3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid?
[3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid has a molecular weight of 405.22 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid is sourced from PubChem (CID 142448965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).