[4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid

C12H19BN2O5S — CID 112752058

IUPAC[4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid
SMILESCCN1CCN(CCOc2ccc(B(O)O)cc2)S1(=O)=O
InChIInChI=1S/C12H19BN2O5S/c1-2-14-7-8-15(21(14,18)19)9-10-20-12-5-3-11(4-6-12)13(16)17/h3-6,16-17H,2,7-10H2,1H3
InChIKeyRKDSQWGJFYEAID-UHFFFAOYSA-N
MW314.17 g/mol
LogP-1.37
Rot. Bonds6

About [4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid

[4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid (PubChem CID 112752058) has the molecular formula C12H19BN2O5S and a molecular weight of 314.17 g/mol. Its IUPAC name is [4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid
PubChem CID112752058
Molecular FormulaC12H19BN2O5S
Molecular Weight314.17 g/mol
Exact Mass314.11
IUPAC Name[4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid
SMILESCCN1CCN(CCOc2ccc(B(O)O)cc2)S1(=O)=O
InChIInChI=1S/C12H19BN2O5S/c1-2-14-7-8-15(21(14,18)19)9-10-20-12-5-3-11(4-6-12)13(16)17/h3-6,16-17H,2,7-10H2,1H3
InChIKeyRKDSQWGJFYEAID-UHFFFAOYSA-N
XLogP-1.37
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.17
LogP ≤ 5-1.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[4-[2-(4-ethyl-4-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
CID 63159556
[4-[2-(3,4-dimethylpiperazin-1-yl)ethoxy]phenyl]boronic acid
CID 63634672
[4-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethoxy]phenyl]boronic acid
CID 63164732
[4-[2-[4-(methoxymethyl)piperidin-1-yl]ethoxy]phenyl]boronic acid
CID 63972546
propan-2-ol;(4-propoxyphenyl)boronic acid
CID 159466801
[4-[2-(2-ethoxyethoxy)ethoxy]phenyl]boronic acid
CID 54971073
CID 177034078
CID 177034078
[4-(3-morpholin-4-ylpropoxy)phenyl]boronic acid
CID 67361956
[4-(3-chloropropoxy)phenyl]boronic acid
CID 67281130
[4-[2-(3-methoxy-3-methylpiperidin-1-yl)ethoxy]phenyl]boronic acid
CID 107394501
2-[2-(4-ethylphenoxy)ethyl]-1,2-thiazolidine 1,1-dioxide
CID 75532067
[4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]boronic acid
CID 54970401

Frequently Asked Questions

What is the IUPAC name of [4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid (CID 112752058) is [4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid is CCN1CCN(CCOc2ccc(B(O)O)cc2)S1(=O)=O.
What is the InChIKey of [4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid?
The InChIKey is RKDSQWGJFYEAID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BN2O5S/c1-2-14-7-8-15(21(14,18)19)9-10-20-12-5-3-11(4-6-12)13(16)17/h3-6,16-17H,2,7-10H2,1H3.
What are the key properties of [4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid?
[4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid has a molecular weight of 314.17 g/mol, XLogP of -1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(5-ethyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 112752058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).