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

C13H13BN4O5S2 — CID 76900728

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

(3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 76900728) has the molecular formula C13H13BN4O5S2 and a molecular weight of 380.22 g/mol. Its IUPAC name is (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-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)sulfanyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 76900728
• Molecular Formula: C13H13BN4O5S2
• Molecular Weight: 380.22 g/mol
• Exact Mass: 380.04
• IUPAC Name: (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Nc1nnc(SCC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1
• InChI: InChI=1S/C13H13BN4O5S2/c15-12-17-18-13(25-12)24-5-9(19)16-8-4-6-2-1-3-7(11(20)21)10(6)23-14(8)22/h1-3,8,22H,4-5H2,(H2,15,17)(H,16,19)(H,20,21)/t8-/m0/s1
• InChIKey: IUNQEXJRZWMEMG-QMMMGPOBSA-N
• XLogP: 0.05
• TPSA: 147.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	380.22
LogP ≤ 5	0.05
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 (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-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)sulfanyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 76900728) is (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-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)sulfanyl]acetyl]amino]-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)sulfanyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nnc(SCC(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1.

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

The InChIKey is IUNQEXJRZWMEMG-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H13BN4O5S2/c15-12-17-18-13(25-12)24-5-9(19)16-8-4-6-2-1-3-7(11(20)21)10(6)23-14(8)22/h1-3,8,22H,4-5H2,(H2,15,17)(H,16,19)(H,20,21)/t8-/m0/s1.

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

(3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 380.22 g/mol, XLogP of 0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 76900728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).