(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C12H11BClN3O5S2 — CID 140786616

About (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 140786616) has the molecular formula C12H11BClN3O5S2 and a molecular weight of 387.64 g/mol. Its IUPAC name is (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• PubChem CID: 140786616
• Molecular Formula: C12H11BClN3O5S2
• Molecular Weight: 387.64 g/mol
• Exact Mass: 386.99
• IUPAC Name: (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
• SMILES: COc1c(Cl)cc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(N)s1)C2
• InChI: InChI=1S/C12H11BClN3O5S2/c1-21-9-5(14)2-4-3-6(23-12-17-16-11(15)24-12)13(20)22-8(4)7(9)10(18)19/h2,6,20H,3H2,1H3,(H2,15,16)(H,18,19)/t6-/m0/s1
• InChIKey: RBJSOJYGPJTENB-LURJTMIESA-N
• XLogP: 1.60
• TPSA: 127.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.64
LogP ≤ 5	1.60
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 (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The IUPAC name of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 140786616) is (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

What is the SMILES notation for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The canonical SMILES for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is COc1c(Cl)cc2c(c1C(=O)O)OB(O)[C@@H](Sc1nnc(N)s1)C2.

What is the InChIKey of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

The InChIKey is RBJSOJYGPJTENB-LURJTMIESA-N. The full InChI is InChI=1S/C12H11BClN3O5S2/c1-21-9-5(14)2-4-3-6(23-12-17-16-11(15)24-12)13(20)22-8(4)7(9)10(18)19/h2,6,20H,3H2,1H3,(H2,15,16)(H,18,19)/t6-/m0/s1.

What are the key properties of (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?

(3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 387.64 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-6-chloro-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 140786616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).