2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid

C12H11BN2O5S — CID 58292729

IUPAC2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid
SMILESCc1cc(Oc2nncs2)cc2c1[C@@H](CC(=O)O)OB2O
InChIInChI=1S/C12H11BN2O5S/c1-6-2-7(19-12-15-14-5-21-12)3-8-11(6)9(4-10(16)17)20-13(8)18/h2-3,5,9,18H,4H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyYMJZTLUZTPMFQH-SECBINFHSA-N
MW306.11 g/mol
LogP0.87
Rot. Bonds4

About 2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid

2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid (PubChem CID 58292729) has the molecular formula C12H11BN2O5S and a molecular weight of 306.11 g/mol. Its IUPAC name is 2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid
PubChem CID58292729
Molecular FormulaC12H11BN2O5S
Molecular Weight306.11 g/mol
Exact Mass306.05
IUPAC Name2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid
SMILESCc1cc(Oc2nncs2)cc2c1[C@@H](CC(=O)O)OB2O
InChIInChI=1S/C12H11BN2O5S/c1-6-2-7(19-12-15-14-5-21-12)3-8-11(6)9(4-10(16)17)20-13(8)18/h2-3,5,9,18H,4H2,1H3,(H,16,17)/t9-/m1/s1
InChIKeyYMJZTLUZTPMFQH-SECBINFHSA-N
XLogP0.87
TPSA101.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid (CID 58292729) is 2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid is Cc1cc(Oc2nncs2)cc2c1[C@@H](CC(=O)O)OB2O.
What is the InChIKey of 2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid?
The InChIKey is YMJZTLUZTPMFQH-SECBINFHSA-N. The full InChI is InChI=1S/C12H11BN2O5S/c1-6-2-7(19-12-15-14-5-21-12)3-8-11(6)9(4-10(16)17)20-13(8)18/h2-3,5,9,18H,4H2,1H3,(H,16,17)/t9-/m1/s1.
What are the key properties of 2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid?
2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid has a molecular weight of 306.11 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-hydroxy-4-methyl-6-(1,3,4-thiadiazol-2-yloxy)-3H-2,1-benzoxaborol-3-yl]acetic acid is sourced from PubChem (CID 58292729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).