N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid

C6H11BN2O2S — CID 20644764

IUPACN-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid
SMILESCB(O)Nc1nc(CCO)cs1
InChIInChI=1S/C6H11BN2O2S/c1-7(11)9-6-8-5(2-3-10)4-12-6/h4,10-11H,2-3H2,1H3,(H,8,9)
InChIKeyWSMNTUMPLZIQFN-UHFFFAOYSA-N
MW186.05 g/mol
LogP0.20
Rot. Bonds4

About N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid

N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid (PubChem CID 20644764) has the molecular formula C6H11BN2O2S and a molecular weight of 186.05 g/mol. Its IUPAC name is N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid
PubChem CID20644764
Molecular FormulaC6H11BN2O2S
Molecular Weight186.05 g/mol
Exact Mass186.06
IUPAC NameN-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid
SMILESCB(O)Nc1nc(CCO)cs1
InChIInChI=1S/C6H11BN2O2S/c1-7(11)9-6-8-5(2-3-10)4-12-6/h4,10-11H,2-3H2,1H3,(H,8,9)
InChIKeyWSMNTUMPLZIQFN-UHFFFAOYSA-N
XLogP0.20
TPSA65.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.05
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid?
The IUPAC name of N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid (CID 20644764) is N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid.
What is the SMILES notation for N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid?
The canonical SMILES for N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid is CB(O)Nc1nc(CCO)cs1.
What is the InChIKey of N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid?
The InChIKey is WSMNTUMPLZIQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11BN2O2S/c1-7(11)9-6-8-5(2-3-10)4-12-6/h4,10-11H,2-3H2,1H3,(H,8,9).
What are the key properties of N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid?
N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid has a molecular weight of 186.05 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-hydroxyethyl)-1,3-thiazol-2-yl]-methylboronamidic acid is sourced from PubChem (CID 20644764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).