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

C19H21BFN3O5S — CID 142449028

IUPAC[3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
SMILESCOc1cc(/C=N/N(CC(C)C)C2=NS(=O)(=O)c3cc(B(O)O)ccc32)ccc1F
InChIInChI=1S/C19H21BFN3O5S/c1-12(2)11-24(22-10-13-4-7-16(21)17(8-13)29-3)19-15-6-5-14(20(25)26)9-18(15)30(27,28)23-19/h4-10,12,25-26H,11H2,1-3H3/b22-10+
InChIKeyFMVYSCZHBZNIBR-LSHDLFTRSA-N
MW433.27 g/mol
LogP0.96
Rot. Bonds6

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

[3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid (PubChem CID 142449028) has the molecular formula C19H21BFN3O5S and a molecular weight of 433.27 g/mol. Its IUPAC name is [3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid.

Molecular Properties

Compound Name[3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
PubChem CID142449028
Molecular FormulaC19H21BFN3O5S
Molecular Weight433.27 g/mol
Exact Mass433.13
IUPAC Name[3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
SMILESCOc1cc(/C=N/N(CC(C)C)C2=NS(=O)(=O)c3cc(B(O)O)ccc32)ccc1F
InChIInChI=1S/C19H21BFN3O5S/c1-12(2)11-24(22-10-13-4-7-16(21)17(8-13)29-3)19-15-6-5-14(20(25)26)9-18(15)30(27,28)23-19/h4-10,12,25-26H,11H2,1-3H3/b22-10+
InChIKeyFMVYSCZHBZNIBR-LSHDLFTRSA-N
XLogP0.96
TPSA111.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.27
LogP ≤ 50.96
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-[ethyl-[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid
CID 142448965
[4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
CID 166001905
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
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
[2-methoxy-4-[(E)-[(8-methoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]phenoxy]boronic acid
CID 166001879
[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
[4-[(E)-[(6,8-dimethoxyquinazolin-4-yl)-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
CID 166001904
N-[(E)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-methyl-6-nitro-1,1-dioxo-1,2-benzothiazol-3-amine
CID 5347373
4-[(E)-[(1,1-dioxo-1,2-benzothiazol-3-yl)-methylhydrazinylidene]methyl]-2-ethoxyphenol
CID 135642975
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-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid?
The IUPAC name of [3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid (CID 142449028) is [3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid.
What is the SMILES notation for [3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid?
The canonical SMILES for [3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid is COc1cc(/C=N/N(CC(C)C)C2=NS(=O)(=O)c3cc(B(O)O)ccc32)ccc1F.
What is the InChIKey of [3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid?
The InChIKey is FMVYSCZHBZNIBR-LSHDLFTRSA-N. The full InChI is InChI=1S/C19H21BFN3O5S/c1-12(2)11-24(22-10-13-4-7-16(21)17(8-13)29-3)19-15-6-5-14(20(25)26)9-18(15)30(27,28)23-19/h4-10,12,25-26H,11H2,1-3H3/b22-10+.
What are the key properties of [3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid?
[3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid has a molecular weight of 433.27 g/mol, XLogP of 0.96, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(E)-(4-fluoro-3-methoxyphenyl)methylideneamino]-(2-methylpropyl)amino]-1,1-dioxo-1,2-benzothiazol-6-yl]boronic acid is sourced from PubChem (CID 142449028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).