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

C13H11BN6O4S2 — CID 140786625

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

(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-(triazol-1-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140786625) has the molecular formula C13H11BN6O4S2 and a molecular weight of 390.22 g/mol. Its IUPAC name is (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-(triazol-1-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-(triazol-1-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 140786625
• Molecular Formula: C13H11BN6O4S2
• Molecular Weight: 390.22 g/mol
• Exact Mass: 390.04
• IUPAC Name: (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-(triazol-1-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Nc1nnc(S[C@H]2Cc3ccc(-n4ccnn4)c(C(=O)O)c3OB2O)s1
• InChI: InChI=1S/C13H11BN6O4S2/c15-12-17-18-13(26-12)25-8-5-6-1-2-7(20-4-3-16-19-20)9(11(21)22)10(6)24-14(8)23/h1-4,8,23H,5H2,(H2,15,17)(H,21,22)/t8-/m0/s1
• InChIKey: CYCLBBHHPOZUQO-QMMMGPOBSA-N
• XLogP: 0.51
• TPSA: 149.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.22
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-(triazol-1-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140786625) is (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-(triazol-1-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-(triazol-1-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nnc(S[C@H]2Cc3ccc(-n4ccnn4)c(C(=O)O)c3OB2O)s1.

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

The InChIKey is CYCLBBHHPOZUQO-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H11BN6O4S2/c15-12-17-18-13(26-12)25-8-5-6-1-2-7(20-4-3-16-19-20)9(11(21)22)10(6)24-14(8)23/h1-4,8,23H,5H2,(H2,15,17)(H,21,22)/t8-/m0/s1.

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

(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-(triazol-1-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 390.22 g/mol, XLogP of 0.51, 4 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-(triazol-1-yl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140786625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).