[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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Related Compounds

[3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
CID 142449028
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-ethylhydrazinylidene]methyl]-2-methoxyphenol
CID 137211792
3-N-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-3-N-methyl-1,1-dioxo-1,2-benzothiazole-3,5-diamine
CID 135352623
2-methoxy-4-[(E)-[(5-methoxy-1,1-dioxo-1,2-benzothiazol-3-yl)-(2-methoxyethyl)hydrazinylidene]methyl]phenol
CID 137211770
[3-[6-(4-fluoro-3-methoxyphenyl)-3-methyl-4,5-dihydro-3H-pyridazin-2-yl]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
CID 142449041
3-[(1,1-dioxo-1,2-benzothiazol-3-yl)-[(4-methoxyphenyl)methylideneamino]amino]-N,N-diethylpropanamide
CID 4619533
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol
CID 135642975
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 5347373
[4-[(E)-[ethyl(furo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
CID 166001915
3-chloro-1,2-benzothiazole 1,1-dioxide;4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-(3-methoxypropyl)hydrazinylidene]methyl]-2-methoxyphenol;2-methoxy-4-[(E)-(3-methoxypropylhydrazinylidene)methyl]phenol
CID 172952009
6-bromo-N-[(E)-(4-fluorophenyl)methylideneamino]-N-methyl-1,1-dioxo-1,2-benzothiazol-3-amine
CID 135352716
2-[[(Z)-(3-chlorophenyl)methylideneamino]-(1,1-dioxo-1,2-benzothiazol-3-yl)amino]ethanol
CID 6006075

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).