ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate

C14H16BN3O5S — CID 58292616

IUPACethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1OB(O)c2cc(Oc3nnc(N)s3)cc(C)c21
InChIInChI=1S/C14H16BN3O5S/c1-3-21-11(19)6-10-12-7(2)4-8(5-9(12)15(20)23-10)22-14-18-17-13(16)24-14/h4-5,10,20H,3,6H2,1-2H3,(H2,16,17)/t10-/m0/s1
InChIKeyJBDBDNUJOOWSAE-JTQLQIEISA-N
MW349.18 g/mol
LogP0.93
Rot. Bonds5

About ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate

ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (PubChem CID 58292616) has the molecular formula C14H16BN3O5S and a molecular weight of 349.18 g/mol. Its IUPAC name is ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
PubChem CID58292616
Molecular FormulaC14H16BN3O5S
Molecular Weight349.18 g/mol
Exact Mass349.09
IUPAC Nameethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate
SMILESCCOC(=O)C[C@@H]1OB(O)c2cc(Oc3nnc(N)s3)cc(C)c21
InChIInChI=1S/C14H16BN3O5S/c1-3-21-11(19)6-10-12-7(2)4-8(5-9(12)15(20)23-10)22-14-18-17-13(16)24-14/h4-5,10,20H,3,6H2,1-2H3,(H2,16,17)/t10-/m0/s1
InChIKeyJBDBDNUJOOWSAE-JTQLQIEISA-N
XLogP0.93
TPSA116.79 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 50.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate (CID 58292616) is ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is CCOC(=O)C[C@@H]1OB(O)c2cc(Oc3nnc(N)s3)cc(C)c21.
What is the InChIKey of ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
The InChIKey is JBDBDNUJOOWSAE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H16BN3O5S/c1-3-21-11(19)6-10-12-7(2)4-8(5-9(12)15(20)23-10)22-14-18-17-13(16)24-14/h4-5,10,20H,3,6H2,1-2H3,(H2,16,17)/t10-/m0/s1.
What are the key properties of ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate?
ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate has a molecular weight of 349.18 g/mol, XLogP of 0.93, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-6-[(5-amino-1,3,4-thiadiazol-2-yl)oxy]-1-hydroxy-4-methyl-3H-2,1-benzoxaborol-3-yl]acetate is sourced from PubChem (CID 58292616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).