(3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C74H85B5N18O20S10 — CID 158049783

About (3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 158049783) has the molecular formula C74H85B5N18O20S10 and a molecular weight of 1921.33 g/mol. Its IUPAC name is (3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 158049783
• Molecular Formula: C74H85B5N18O20S10
• Molecular Weight: 1921.33 g/mol
• Exact Mass: 1920.39
• IUPAC Name: (3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1cncs1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1ncn[nH]1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(CN3CCNCC3)n1N)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(SCCN3CCNCC3)s1)C2.[H]/N=C(\N)CSc1nnc(S[C@H]2Cc3ccc(C)c(C(=O)O)c3OB2O)s1
• InChI: InChI=1S/C18H23BN4O4S3.C17H23BN6O4S.C14H15BN4O4S3.C13H12BNO4S2.C12H12BN3O4S/c1-11-2-3-12-10-13(19(26)27-15(12)14(11)16(24)25)29-18-22-21-17(30-18)28-9-8-23-6-4-20-5-7-23;1-10-2-3-11-8-12(18(27)28-15(11)14(10)16(25)26)29-17-22-21-13(24(17)19)9-23-6-4-20-5-7-23;1-6-2-3-7-4-8(15(22)23-11(7)10(6)12(20)21)25-14-19-18-13(26-14)24-5-9(16)17;1-7-2-3-8-4-9(21-10-5-15-6-20-10)14(18)19-12(8)11(7)13(16)17;1-6-2-3-7-4-8(21-12-14-5-15-16-12)13(19)20-10(7)9(6)11(17)18/h2-3,13,20,26H,4-10H2,1H3,(H,24,25);2-3,12,20,27H,4-9,19H2,1H3,(H,25,26);2-3,8,22H,4-5H2,1H3,(H3,16,17)(H,20,21);2-3,5-6,9,18H,4H2,1H3,(H,16,17);2-3,5,8,19H,4H2,1H3,(H,17,18)(H,14,15,16)/t13-;12-;8-;9-;8-/m00000/s1
• InChIKey: FJILOHFGXNXPIF-IJFSDDASSA-N
• XLogP: 6.06
• TPSA: 576.96 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 41
• Rotatable Bonds: 24
• Heavy Atoms: 127
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1921.33
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 158049783) is (3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1cncs1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1ncn[nH]1)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(CN3CCNCC3)n1N)C2.Cc1ccc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(SCCN3CCNCC3)s1)C2.[H]/N=C(\N)CSc1nnc(S[C@H]2Cc3ccc(C)c(C(=O)O)c3OB2O)s1.

What is the InChIKey of (3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is FJILOHFGXNXPIF-IJFSDDASSA-N. The full InChI is InChI=1S/C18H23BN4O4S3.C17H23BN6O4S.C14H15BN4O4S3.C13H12BNO4S2.C12H12BN3O4S/c1-11-2-3-12-10-13(19(26)27-15(12)14(11)16(24)25)29-18-22-21-17(30-18)28-9-8-23-6-4-20-5-7-23;1-10-2-3-11-8-12(18(27)28-15(11)14(10)16(25)26)29-17-22-21-13(24(17)19)9-23-6-4-20-5-7-23;1-6-2-3-7-4-8(15(22)23-11(7)10(6)12(20)21)25-14-19-18-13(26-14)24-5-9(16)17;1-7-2-3-8-4-9(21-10-5-15-6-20-10)14(18)19-12(8)11(7)13(16)17;1-6-2-3-7-4-8(21-12-14-5-15-16-12)13(19)20-10(7)9(6)11(17)18/h2-3,13,20,26H,4-10H2,1H3,(H,24,25);2-3,12,20,27H,4-9,19H2,1H3,(H,25,26);2-3,8,22H,4-5H2,1H3,(H3,16,17)(H,20,21);2-3,5-6,9,18H,4H2,1H3,(H,16,17);2-3,5,8,19H,4H2,1H3,(H,17,18)(H,14,15,16)/t13-;12-;8-;9-;8-/m00000/s1.

What are the key properties of (3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 1921.33 g/mol, XLogP of 6.06, 24 rotatable bonds, 16 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[5-(2-amino-2-iminoethyl)sulfanyl-1,3,4-thiadiazol-2-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-3-[[4-amino-5-(piperazin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-2-hydroxy-7-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-[[5-(2-piperazin-1-ylethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1,3-thiazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid;(3R)-2-hydroxy-7-methyl-3-(1H-1,2,4-triazol-5-ylsulfanyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 158049783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).