(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C13H12BN3O5S — CID 149020951

About (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 149020951) has the molecular formula C13H12BN3O5S and a molecular weight of 333.13 g/mol. Its IUPAC name is (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 149020951
• Molecular Formula: C13H12BN3O5S
• Molecular Weight: 333.13 g/mol
• Exact Mass: 333.06
• IUPAC Name: (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Nc1nnc(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1
• InChI: InChI=1S/C13H12BN3O5S/c15-13-17-16-11(23-13)9(18)5-7-4-6-2-1-3-8(12(19)20)10(6)22-14(7)21/h1-3,7,21H,4-5H2,(H2,15,17)(H,19,20)/t7-/m1/s1
• InChIKey: QDLJHCRRFYRUFU-SSDOTTSWSA-N
• XLogP: 0.88
• TPSA: 135.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	333.13
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 149020951) is (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nnc(C(=O)C[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1.

What is the InChIKey of (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is QDLJHCRRFYRUFU-SSDOTTSWSA-N. The full InChI is InChI=1S/C13H12BN3O5S/c15-13-17-16-11(23-13)9(18)5-7-4-6-2-1-3-8(12(19)20)10(6)22-14(7)21/h1-3,7,21H,4-5H2,(H2,15,17)(H,19,20)/t7-/m1/s1.

What are the key properties of (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 333.13 g/mol, XLogP of 0.88, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)-2-oxoethyl]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 149020951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).