6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid

C16H18BN3O7S — CID 150980184

IUPAC6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
SMILESNc1nc(C(=O)N2CC(Oc3ccc(CCB(O)O)c(O)c3C(=O)O)C2)cs1
InChIInChI=1S/C16H18BN3O7S/c18-16-19-10(7-28-16)14(22)20-5-9(6-20)27-11-2-1-8(3-4-17(25)26)13(21)12(11)15(23)24/h1-2,7,9,21,25-26H,3-6H2,(H2,18,19)(H,23,24)
InChIKeyLPXWQJVRAPHPAX-UHFFFAOYSA-N
MW407.21 g/mol
LogP0.05
Rot. Bonds7

About 6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid

6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid (PubChem CID 150980184) has the molecular formula C16H18BN3O7S and a molecular weight of 407.21 g/mol. Its IUPAC name is 6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
PubChem CID150980184
Molecular FormulaC16H18BN3O7S
Molecular Weight407.21 g/mol
Exact Mass407.10
IUPAC Name6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
SMILESNc1nc(C(=O)N2CC(Oc3ccc(CCB(O)O)c(O)c3C(=O)O)C2)cs1
InChIInChI=1S/C16H18BN3O7S/c18-16-19-10(7-28-16)14(22)20-5-9(6-20)27-11-2-1-8(3-4-17(25)26)13(21)12(11)15(23)24/h1-2,7,9,21,25-26H,3-6H2,(H2,18,19)(H,23,24)
InChIKeyLPXWQJVRAPHPAX-UHFFFAOYSA-N
XLogP0.05
TPSA166.44 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.21
LogP ≤ 50.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid with MolForge

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Related Compounds

3-(2-boronoethyl)-2-hydroxy-6-[1-(pyridine-3-carbonyl)azetidin-3-yl]oxybenzoic acid
CID 147166354
6-[1-[(2R)-2-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 151005809
6-[1-[(2R)-2-amino-4-oxohexanoyl]azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid
CID 159210416
3-(2-boronoethyl)-2-hydroxy-6-[1-(N-hydroxy-C-pyridin-4-ylcarbonimidoyl)azetidin-3-yl]oxybenzoic acid
CID 142514003
6-[1-[(3R)-3-amino-3-carboxypropanoyl]azetidin-3-yl]oxy-2-hydroxy-3-[2-[hydroxy(methyl)boranyl]ethyl]benzoic acid
CID 163677364
3-(2-boronoethyl)-2-hydroxy-6-[1-[2-[4-(methylaminomethyl)triazol-1-yl]acetyl]azetidin-3-yl]oxybenzoic acid
CID 151709852
(2-amino-1,3-thiazol-4-yl)-(3-methoxypiperidin-1-yl)methanone
CID 102957562
2-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]propanoic acid
CID 116682305
[(3aR,6aS)-5-(2-amino-1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-(1,5-dimethylpyrrol-2-yl)methanone
CID 155963721
(2-amino-1,3-thiazol-4-yl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 63167267
1-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]triazole-4-carboxylic acid
CID 79309150
(2-amino-1,3-thiazol-4-yl)-[4-(2-ethoxyethoxy)piperidin-1-yl]methanone
CID 62788073

Frequently Asked Questions

What is the IUPAC name of 6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
The IUPAC name of 6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid (CID 150980184) is 6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
The canonical SMILES for 6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid is Nc1nc(C(=O)N2CC(Oc3ccc(CCB(O)O)c(O)c3C(=O)O)C2)cs1.
What is the InChIKey of 6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
The InChIKey is LPXWQJVRAPHPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BN3O7S/c18-16-19-10(7-28-16)14(22)20-5-9(6-20)27-11-2-1-8(3-4-17(25)26)13(21)12(11)15(23)24/h1-2,7,9,21,25-26H,3-6H2,(H2,18,19)(H,23,24).
What are the key properties of 6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid?
6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid has a molecular weight of 407.21 g/mol, XLogP of 0.05, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2-amino-1,3-thiazole-4-carbonyl)azetidin-3-yl]oxy-3-(2-boronoethyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 150980184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).