N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid

C11H18B2N4O4S2 — CID 160681427

IUPACN-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid
SMILESCB(O)Nc1ncc(C(C)=O)s1.CB(O)Nc1ncc(CO)s1
InChIInChI=1S/C6H9BN2O2S.C5H9BN2O2S/c1-4(10)5-3-8-6(12-5)9-7(2)11;1-6(10)8-5-7-2-4(3-9)11-5/h3,11H,1-2H3,(H,8,9);2,9-10H,3H2,1H3,(H,7,8)
InChIKeyROESBGAKXHPBGO-UHFFFAOYSA-N
MW356.05 g/mol
LogP1.03
Rot. Bonds6

About N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid

N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid (PubChem CID 160681427) has the molecular formula C11H18B2N4O4S2 and a molecular weight of 356.05 g/mol. Its IUPAC name is N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid.

Molecular Properties

Compound NameN-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid
PubChem CID160681427
Molecular FormulaC11H18B2N4O4S2
Molecular Weight356.05 g/mol
Exact Mass356.10
IUPAC NameN-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid
SMILESCB(O)Nc1ncc(C(C)=O)s1.CB(O)Nc1ncc(CO)s1
InChIInChI=1S/C6H9BN2O2S.C5H9BN2O2S/c1-4(10)5-3-8-6(12-5)9-7(2)11;1-6(10)8-5-7-2-4(3-9)11-5/h3,11H,1-2H3,(H,8,9);2,9-10H,3H2,1H3,(H,7,8)
InChIKeyROESBGAKXHPBGO-UHFFFAOYSA-N
XLogP1.03
TPSA127.60 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.05
LogP ≤ 51.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid
CID 58334936
N-(5-acetyl-1,3-thiazol-2-yl)acetamide;hydrobromide
CID 141437106
1-[2-(propylamino)-1,3-thiazol-5-yl]ethanone
CID 58688654
2-[(5-acetyl-1,3-thiazol-2-yl)amino]acetic acid;ethane
CID 143328357
(2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-aminobutanamide;hydrochloride
CID 119329727
(2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-3-methylbutanamide
CID 119329732
N-(5-acetyl-1,3-thiazol-2-yl)prop-2-ynamide
CID 130778390
N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxamide
CID 87638926
(2S)-N-(5-acetyl-1,3-thiazol-2-yl)-2-amino-4-methylsulfanylbutanamide;hydrochloride
CID 119329715
N-(5-acetyl-1,3-thiazol-2-yl)-4-(aminomethyl)oxane-4-carboxamide;hydrochloride
CID 120933971
1-(2-amino-1,3-thiazol-5-yl)ethanone;hydrobromide
CID 13130947
(5-ethyl-1,3-thiazol-2-yl)carbamic acid
CID 90989275

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid?
The IUPAC name of N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid (CID 160681427) is N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid.
What is the SMILES notation for N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid?
The canonical SMILES for N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid is CB(O)Nc1ncc(C(C)=O)s1.CB(O)Nc1ncc(CO)s1.
What is the InChIKey of N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid?
The InChIKey is ROESBGAKXHPBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9BN2O2S.C5H9BN2O2S/c1-4(10)5-3-8-6(12-5)9-7(2)11;1-6(10)8-5-7-2-4(3-9)11-5/h3,11H,1-2H3,(H,8,9);2,9-10H,3H2,1H3,(H,7,8).
What are the key properties of N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid?
N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid has a molecular weight of 356.05 g/mol, XLogP of 1.03, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-1,3-thiazol-2-yl)-methylboronamidic acid;N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-methylboronamidic acid is sourced from PubChem (CID 160681427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).