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

C12H10BF2N3O5S2 — CID 144990805

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

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(difluoromethoxy)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 144990805) has the molecular formula C12H10BF2N3O5S2 and a molecular weight of 389.17 g/mol. Its IUPAC name is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(difluoromethoxy)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(difluoromethoxy)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 144990805
• Molecular Formula: C12H10BF2N3O5S2
• Molecular Weight: 389.17 g/mol
• Exact Mass: 389.01
• IUPAC Name: 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(difluoromethoxy)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Nc1nnc(SC2Cc3ccc(OC(F)F)c(C(=O)O)c3OB2O)s1
• InChI: InChI=1S/C12H10BF2N3O5S2/c14-10(15)22-5-2-1-4-3-6(24-12-18-17-11(16)25-12)13(21)23-8(4)7(5)9(19)20/h1-2,6,10,21H,3H2,(H2,16,17)(H,19,20)
• InChIKey: GRNQZGVYEVOHFI-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 127.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.17
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	3
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-thiadiazol-2-yl)sulfanyl]-7-(difluoromethoxy)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(difluoromethoxy)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 144990805) is 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(difluoromethoxy)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

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

The canonical SMILES for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(difluoromethoxy)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nnc(SC2Cc3ccc(OC(F)F)c(C(=O)O)c3OB2O)s1.

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

The InChIKey is GRNQZGVYEVOHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BF2N3O5S2/c14-10(15)22-5-2-1-4-3-6(24-12-18-17-11(16)25-12)13(21)23-8(4)7(5)9(19)20/h1-2,6,10,21H,3H2,(H2,16,17)(H,19,20).

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

3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(difluoromethoxy)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 389.17 g/mol, XLogP of 1.54, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-7-(difluoromethoxy)-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 144990805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).