(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane

C67H73B5N8O21S9 — CID 158309091

About (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane

(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane (PubChem CID 158309091) has the molecular formula C67H73B5N8O21S9 and a molecular weight of 1669.02 g/mol. Its IUPAC name is (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane.

Molecular Properties

• Compound Name: (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane
• PubChem CID: 158309091
• Molecular Formula: C67H73B5N8O21S9
• Molecular Weight: 1669.02 g/mol
• Exact Mass: 1668.28
• IUPAC Name: (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane
• SMILES: C.COc1ccc2c(c1C(=O)O)OB(O)[C@@H](SCCc1nnc(N)s1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](SC1CCC1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nccs1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nccs1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(N)s1)C2
• InChI: InChI=1S/C14H16BN3O5S2.C14H17BO4S.2C13H12BNO4S2.C12H12BN3O4S2.CH4/c1-22-8-3-2-7-6-9(15(21)23-12(7)11(8)13(19)20)24-5-4-10-17-18-14(16)25-10;1-8-5-6-9-7-11(20-10-3-2-4-10)15(18)19-13(9)12(8)14(16)17;2*1-7-2-3-8-6-9(21-13-15-4-5-20-13)14(18)19-11(8)10(7)12(16)17;1-5-2-3-6-4-7(21-12-16-15-11(14)22-12)13(19)20-9(6)8(5)10(17)18;/h2-3,9,21H,4-6H2,1H3,(H2,16,18)(H,19,20);5-6,10-11,18H,2-4,7H2,1H3,(H,16,17);2*2-5,9,18H,6H2,1H3,(H,16,17);2-3,7,19H,4H2,1H3,(H2,14,15)(H,17,18);1H4/t9-;11-;2*9-;7-;/m00000./s1
• InChIKey: GNLLCQLHXNYDCS-RNYLQIINSA-N
• XLogP: 9.84
• TPSA: 472.41 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 33
• Rotatable Bonds: 18
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1669.02
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'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)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane?

The IUPAC name of (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane (CID 158309091) is (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane.

What is the SMILES notation for (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane?

The canonical SMILES for (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane is C.COc1ccc2c(c1C(=O)O)OB(O)[C@@H](SCCc1nnc(N)s1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](SC1CCC1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nccs1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nccs1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(N)s1)C2.

What is the InChIKey of (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane?

The InChIKey is GNLLCQLHXNYDCS-RNYLQIINSA-N. The full InChI is InChI=1S/C14H16BN3O5S2.C14H17BO4S.2C13H12BNO4S2.C12H12BN3O4S2.CH4/c1-22-8-3-2-7-6-9(15(21)23-12(7)11(8)13(19)20)24-5-4-10-17-18-14(16)25-10;1-8-5-6-9-7-11(20-10-3-2-4-10)15(18)19-13(9)12(8)14(16)17;2*1-7-2-3-8-6-9(21-13-15-4-5-20-13)14(18)19-11(8)10(7)12(16)17;1-5-2-3-6-4-7(21-12-16-15-11(14)22-12)13(19)20-9(6)8(5)10(17)18;/h2-3,9,21H,4-6H2,1H3,(H2,16,18)(H,19,20);5-6,10-11,18H,2-4,7H2,1H3,(H,16,17);2*2-5,9,18H,6H2,1H3,(H,16,17);2-3,7,19H,4H2,1H3,(H2,14,15)(H,17,18);1H4/t9-;11-;2*9-;7-;/m00000./s1.

What are the key properties of (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane?

(3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane has a molecular weight of 1669.02 g/mol, XLogP of 9.84, 18 rotatable bonds, 12 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[2-(5-amino-1,3,4-thiadiazol-2-yl)ethylsulfanyl]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-cyclobutylsulfanyl-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;bis((3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-2-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid);methane is sourced from PubChem (CID 158309091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).