[4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid

C22H28BN3O8S — CID 166001905

IUPAC[4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
SMILESCOc1cc(/C=N/N(CC(C)C)C2=NS(=O)(=O)c3ccc(OCCCO)cc32)ccc1OB(O)O
InChIInChI=1S/C22H28BN3O8S/c1-15(2)14-26(24-13-16-5-7-19(34-23(28)29)20(11-16)32-3)22-18-12-17(33-10-4-9-27)6-8-21(18)35(30,31)25-22/h5-8,11-13,15,27-29H,4,9-10,14H2,1-3H3/b24-13+
InChIKeyCSCCTLUGGGPBEI-ZMOGYAJESA-N
MW505.36 g/mol
LogP1.25
Rot. Bonds11

About [4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid

[4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid (PubChem CID 166001905) has the molecular formula C22H28BN3O8S and a molecular weight of 505.36 g/mol. Its IUPAC name is [4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid.

Molecular Properties

Compound Name[4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
PubChem CID166001905
Molecular FormulaC22H28BN3O8S
Molecular Weight505.36 g/mol
Exact Mass505.17
IUPAC Name[4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid
SMILESCOc1cc(/C=N/N(CC(C)C)C2=NS(=O)(=O)c3ccc(OCCCO)cc32)ccc1OB(O)O
InChIInChI=1S/C22H28BN3O8S/c1-15(2)14-26(24-13-16-5-7-19(34-23(28)29)20(11-16)32-3)22-18-12-17(33-10-4-9-27)6-8-21(18)35(30,31)25-22/h5-8,11-13,15,27-29H,4,9-10,14H2,1-3H3/b24-13+
InChIKeyCSCCTLUGGGPBEI-ZMOGYAJESA-N
XLogP1.25
TPSA150.48 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.36
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid?
The IUPAC name of [4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid (CID 166001905) is [4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid.
What is the SMILES notation for [4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid?
The canonical SMILES for [4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid is COc1cc(/C=N/N(CC(C)C)C2=NS(=O)(=O)c3ccc(OCCCO)cc32)ccc1OB(O)O.
What is the InChIKey of [4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid?
The InChIKey is CSCCTLUGGGPBEI-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H28BN3O8S/c1-15(2)14-26(24-13-16-5-7-19(34-23(28)29)20(11-16)32-3)22-18-12-17(33-10-4-9-27)6-8-21(18)35(30,31)25-22/h5-8,11-13,15,27-29H,4,9-10,14H2,1-3H3/b24-13+.
What are the key properties of [4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid?
[4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid has a molecular weight of 505.36 g/mol, XLogP of 1.25, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[5-(3-hydroxypropoxy)-1,1-dioxo-1,2-benzothiazol-3-yl]-(2-methylpropyl)hydrazinylidene]methyl]-2-methoxyphenoxy]boronic acid is sourced from PubChem (CID 166001905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).