2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

C18H21BN2O7S2 — CID 144990864

About 2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate

2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (PubChem CID 144990864) has the molecular formula C18H21BN2O7S2 and a molecular weight of 452.32 g/mol. Its IUPAC name is 2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

Molecular Properties

• Compound Name: 2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• PubChem CID: 144990864
• Molecular Formula: C18H21BN2O7S2
• Molecular Weight: 452.32 g/mol
• Exact Mass: 452.09
• IUPAC Name: 2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
• SMILES: COc1ccc2c(c1C(=O)OCOC(=O)C(C)(C)C)OB(O)C(Sc1nncs1)C2
• InChI: InChI=1S/C18H21BN2O7S2/c1-18(2,3)16(23)27-9-26-15(22)13-11(25-4)6-5-10-7-12(19(24)28-14(10)13)30-17-21-20-8-29-17/h5-6,8,12,24H,7,9H2,1-4H3
• InChIKey: RYSZCOXFZNTYDZ-UHFFFAOYSA-N
• XLogP: 2.37
• TPSA: 117.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.32
LogP ≤ 5	2.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The IUPAC name of 2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate (CID 144990864) is 2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate.

What is the SMILES notation for 2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The canonical SMILES for 2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is COc1ccc2c(c1C(=O)OCOC(=O)C(C)(C)C)OB(O)C(Sc1nncs1)C2.

What is the InChIKey of 2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

The InChIKey is RYSZCOXFZNTYDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN2O7S2/c1-18(2,3)16(23)27-9-26-15(22)13-11(25-4)6-5-10-7-12(19(24)28-14(10)13)30-17-21-20-8-29-17/h5-6,8,12,24H,7,9H2,1-4H3.

What are the key properties of 2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate?

2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate has a molecular weight of 452.32 g/mol, XLogP of 2.37, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropanoyloxymethyl 2-hydroxy-7-methoxy-3-(1,3,4-thiadiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate is sourced from PubChem (CID 144990864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).