(3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C14H16BN3O6S2 — CID 140786557

About (3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140786557) has the molecular formula C14H16BN3O6S2 and a molecular weight of 397.24 g/mol. Its IUPAC name is (3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 140786557
• Molecular Formula: C14H16BN3O6S2
• Molecular Weight: 397.24 g/mol
• Exact Mass: 397.06
• IUPAC Name: (3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: COc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(OCCN)s1)C2
• InChI: InChI=1S/C14H16BN3O6S2/c1-22-8-3-2-7-6-9(15(21)24-11(7)10(8)12(19)20)25-14-18-17-13(26-14)23-5-4-16/h2-3,9,21H,4-6,16H2,1H3,(H,19,20)/t9-/m0/s1
• InChIKey: CAMTXZRSHPZDGB-VIFPVBQESA-N
• XLogP: 0.70
• TPSA: 137.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.24
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140786557) is (3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is COc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(OCCN)s1)C2.

What is the InChIKey of (3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is CAMTXZRSHPZDGB-VIFPVBQESA-N. The full InChI is InChI=1S/C14H16BN3O6S2/c1-22-8-3-2-7-6-9(15(21)24-11(7)10(8)12(19)20)25-14-18-17-13(26-14)23-5-4-16/h2-3,9,21H,4-6,16H2,1H3,(H,19,20)/t9-/m0/s1.

What are the key properties of (3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 397.24 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[5-(2-aminoethoxy)-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140786557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).