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

C14H15BN4O6S — CID 123572598

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

2-hydroxy-7-methoxy-3-[[5-(methylamino)-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 123572598) has the molecular formula C14H15BN4O6S and a molecular weight of 378.18 g/mol. Its IUPAC name is 2-hydroxy-7-methoxy-3-[[5-(methylamino)-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 2-hydroxy-7-methoxy-3-[[5-(methylamino)-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 123572598
• Molecular Formula: C14H15BN4O6S
• Molecular Weight: 378.18 g/mol
• Exact Mass: 378.08
• IUPAC Name: 2-hydroxy-7-methoxy-3-[[5-(methylamino)-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: CNc1nnc(C(=O)NC2Cc3ccc(OC)c(C(=O)O)c3OB2O)s1
• InChI: InChI=1S/C14H15BN4O6S/c1-16-14-19-18-12(26-14)11(20)17-8-5-6-3-4-7(24-2)9(13(21)22)10(6)25-15(8)23/h3-4,8,23H,5H2,1-2H3,(H,16,19)(H,17,20)(H,21,22)
• InChIKey: BIHXOJOBUITFBU-UHFFFAOYSA-N
• XLogP: 0.04
• TPSA: 142.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.18
LogP ≤ 5	0.04
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 2-hydroxy-7-methoxy-3-[[5-(methylamino)-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 2-hydroxy-7-methoxy-3-[[5-(methylamino)-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 123572598) is 2-hydroxy-7-methoxy-3-[[5-(methylamino)-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for 2-hydroxy-7-methoxy-3-[[5-(methylamino)-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CNc1nnc(C(=O)NC2Cc3ccc(OC)c(C(=O)O)c3OB2O)s1.

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

The InChIKey is BIHXOJOBUITFBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BN4O6S/c1-16-14-19-18-12(26-14)11(20)17-8-5-6-3-4-7(24-2)9(13(21)22)10(6)25-15(8)23/h3-4,8,23H,5H2,1-2H3,(H,16,19)(H,17,20)(H,21,22).

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

2-hydroxy-7-methoxy-3-[[5-(methylamino)-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 378.18 g/mol, XLogP of 0.04, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxy-7-methoxy-3-[[5-(methylamino)-1,3,4-thiadiazole-2-carbonyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 123572598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).