1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid

C12H14BN5O6S — CID 164917908

IUPAC1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid
SMILESCO/N=C(\C(=O)NC(Cn1cc(C(=O)O)nn1)B(O)O)c1cccs1
InChIInChI=1S/C12H14BN5O6S/c1-24-16-10(8-3-2-4-25-8)11(19)14-9(13(22)23)6-18-5-7(12(20)21)15-17-18/h2-5,9,22-23H,6H2,1H3,(H,14,19)(H,20,21)/b16-10-
InChIKeyNHSXFDSDMVHALA-YBEGLDIGSA-N
MW367.15 g/mol
LogP-1.41
Rot. Bonds8

About 1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid

1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid (PubChem CID 164917908) has the molecular formula C12H14BN5O6S and a molecular weight of 367.15 g/mol. Its IUPAC name is 1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid
PubChem CID164917908
Molecular FormulaC12H14BN5O6S
Molecular Weight367.15 g/mol
Exact Mass367.08
IUPAC Name1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid
SMILESCO/N=C(\C(=O)NC(Cn1cc(C(=O)O)nn1)B(O)O)c1cccs1
InChIInChI=1S/C12H14BN5O6S/c1-24-16-10(8-3-2-4-25-8)11(19)14-9(13(22)23)6-18-5-7(12(20)21)15-17-18/h2-5,9,22-23H,6H2,1H3,(H,14,19)(H,20,21)/b16-10-
InChIKeyNHSXFDSDMVHALA-YBEGLDIGSA-N
XLogP-1.41
TPSA159.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.15
LogP ≤ 5-1.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'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 1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid (CID 164917908) is 1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid is CO/N=C(\C(=O)NC(Cn1cc(C(=O)O)nn1)B(O)O)c1cccs1.
What is the InChIKey of 1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid?
The InChIKey is NHSXFDSDMVHALA-YBEGLDIGSA-N. The full InChI is InChI=1S/C12H14BN5O6S/c1-24-16-10(8-3-2-4-25-8)11(19)14-9(13(22)23)6-18-5-7(12(20)21)15-17-18/h2-5,9,22-23H,6H2,1H3,(H,14,19)(H,20,21)/b16-10-.
What are the key properties of 1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid?
1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid has a molecular weight of 367.15 g/mol, XLogP of -1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-borono-2-[[(2E)-2-methoxyimino-2-thiophen-2-ylacetyl]amino]ethyl]triazole-4-carboxylic acid is sourced from PubChem (CID 164917908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).