3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C13H13BN4O6S — CID 123937547

About 3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 123937547) has the molecular formula C13H13BN4O6S and a molecular weight of 364.15 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 123937547
• Molecular Formula: C13H13BN4O6S
• Molecular Weight: 364.15 g/mol
• Exact Mass: 364.06
• IUPAC Name: 3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: COc1ccc2c(c1C(=O)O)OB(O)C(NC(=O)c1nnc(N)s1)C2
• InChI: InChI=1S/C13H13BN4O6S/c1-23-6-3-2-5-4-7(14(22)24-9(5)8(6)12(20)21)16-10(19)11-17-18-13(15)25-11/h2-3,7,22H,4H2,1H3,(H2,15,18)(H,16,19)(H,20,21)
• InChIKey: KAPOUNAGAAXOBB-UHFFFAOYSA-N
• XLogP: -0.42
• TPSA: 156.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	364.15
LogP ≤ 5	-0.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 123937547) is 3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for 3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is COc1ccc2c(c1C(=O)O)OB(O)C(NC(=O)c1nnc(N)s1)C2.

What is the InChIKey of 3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is KAPOUNAGAAXOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BN4O6S/c1-23-6-3-2-5-4-7(14(22)24-9(5)8(6)12(20)21)16-10(19)11-17-18-13(15)25-11/h2-3,7,22H,4H2,1H3,(H2,15,18)(H,16,19)(H,20,21).

What are the key properties of 3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 364.15 g/mol, XLogP of -0.42, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 123937547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).