(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C12H11BN4O5S — CID 76901104

IUPAC(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1nnc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1
InChIInChI=1S/C12H11BN4O5S/c14-12-17-16-10(23-12)9(18)15-7-4-5-2-1-3-6(11(19)20)8(5)22-13(7)21/h1-3,7,21H,4H2,(H2,14,17)(H,15,18)(H,19,20)/t7-/m0/s1
InChIKeyQTNJTYOSJMJPKB-ZETCQYMHSA-N
MW334.12 g/mol
LogP-0.43
Rot. Bonds3

About (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 76901104) has the molecular formula C12H11BN4O5S and a molecular weight of 334.12 g/mol. Its IUPAC name is (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID76901104
Molecular FormulaC12H11BN4O5S
Molecular Weight334.12 g/mol
Exact Mass334.05
IUPAC Name(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESNc1nnc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1
InChIInChI=1S/C12H11BN4O5S/c14-12-17-16-10(23-12)9(18)15-7-4-5-2-1-3-6(11(19)20)8(5)22-13(7)21/h1-3,7,21H,4H2,(H2,14,17)(H,15,18)(H,19,20)/t7-/m0/s1
InChIKeyQTNJTYOSJMJPKB-ZETCQYMHSA-N
XLogP-0.43
TPSA147.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.12
LogP ≤ 5-0.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 76901104) is (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is Nc1nnc(C(=O)N[C@H]2Cc3cccc(C(=O)O)c3OB2O)s1.
What is the InChIKey of (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is QTNJTYOSJMJPKB-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H11BN4O5S/c14-12-17-16-10(23-12)9(18)15-7-4-5-2-1-3-6(11(19)20)8(5)22-13(7)21/h1-3,7,21H,4H2,(H2,14,17)(H,15,18)(H,19,20)/t7-/m0/s1.
What are the key properties of (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 334.12 g/mol, XLogP of -0.43, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 76901104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).