(3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C13H11BF2N2O5S2 — CID 140786635

About (3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140786635) has the molecular formula C13H11BF2N2O5S2 and a molecular weight of 388.18 g/mol. Its IUPAC name is (3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 140786635
• Molecular Formula: C13H11BF2N2O5S2
• Molecular Weight: 388.18 g/mol
• Exact Mass: 388.02
• IUPAC Name: (3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: O=C(O)c1c(OCC(F)F)ccc2c1OB(O)[C@@H](Sc1nncs1)C2
• InChI: InChI=1S/C13H11BF2N2O5S2/c15-9(16)4-22-7-2-1-6-3-8(25-13-18-17-5-24-13)14(21)23-11(6)10(7)12(19)20/h1-2,5,8-9,21H,3-4H2,(H,19,20)/t8-/m0/s1
• InChIKey: RODJZRKDFDRNSN-QMMMGPOBSA-N
• XLogP: 2.00
• TPSA: 101.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.18
LogP ≤ 5	2.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140786635) is (3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is O=C(O)c1c(OCC(F)F)ccc2c1OB(O)[C@@H](Sc1nncs1)C2.

What is the InChIKey of (3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is RODJZRKDFDRNSN-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H11BF2N2O5S2/c15-9(16)4-22-7-2-1-6-3-8(25-13-18-17-5-24-13)14(21)23-11(6)10(7)12(19)20/h1-2,5,8-9,21H,3-4H2,(H,19,20)/t8-/m0/s1.

What are the key properties of (3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 388.18 g/mol, XLogP of 2.00, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-7-(2,2-difluoroethoxy)-2-hydroxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140786635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).