5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

C12H12BF2NO5S — CID 123925634

IUPAC5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCSCC(=O)NC1Cc2c(F)cc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C12H12BF2NO5S/c1-22-4-9(17)16-8-2-5-6(14)3-7(15)10(12(18)19)11(5)21-13(8)20/h3,8,20H,2,4H2,1H3,(H,16,17)(H,18,19)
InChIKeySYUCOFNQFQHSCO-UHFFFAOYSA-N
MW331.11 g/mol
LogP0.47
Rot. Bonds4

About 5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid

5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (PubChem CID 123925634) has the molecular formula C12H12BF2NO5S and a molecular weight of 331.11 g/mol. Its IUPAC name is 5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.

Molecular Properties

Compound Name5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
PubChem CID123925634
Molecular FormulaC12H12BF2NO5S
Molecular Weight331.11 g/mol
Exact Mass331.05
IUPAC Name5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
SMILESCSCC(=O)NC1Cc2c(F)cc(F)c(C(=O)O)c2OB1O
InChIInChI=1S/C12H12BF2NO5S/c1-22-4-9(17)16-8-2-5-6(14)3-7(15)10(12(18)19)11(5)21-13(8)20/h3,8,20H,2,4H2,1H3,(H,16,17)(H,18,19)
InChIKeySYUCOFNQFQHSCO-UHFFFAOYSA-N
XLogP0.47
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.11
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid with MolForge

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Related Compounds

(3R)-2-hydroxy-7-(2-hydroxyethoxy)-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780152
2,2-dimethylpropanoyloxymethyl (3R)-7-fluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylate
CID 140780161
(3R)-5,6-difluoro-2-hydroxy-3-(propanoylamino)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978234
(3R)-3-acetamido-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978158
(3R)-3-[[2-(azetidin-3-ylsulfanyl)acetyl]amino]-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780171
7-fluoro-2-hydroxy-3-methyl-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 142289376
(3R)-3-[[3,4-bis(aminomethyl)-5-fluorobenzoyl]amino]-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90275780
(3R)-3-[(5-amino-1,3,4-thiadiazole-2-carbonyl)amino]-7-fluoro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 140780174
(3R)-3-acetamido-7-chloro-2-hydroxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978034
(3R)-3-acetamido-2-hydroxy-7-methoxy-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 144978151
(3R)-6,7-difluoro-2-hydroxy-3-(2-oxobutyl)-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 158834609
2-hydroxy-3-[[2-(4-hydroxypiperidin-1-yl)acetyl]amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid
CID 90461286

Frequently Asked Questions

What is the IUPAC name of 5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The IUPAC name of 5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid (CID 123925634) is 5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid.
What is the SMILES notation for 5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The canonical SMILES for 5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is CSCC(=O)NC1Cc2c(F)cc(F)c(C(=O)O)c2OB1O.
What is the InChIKey of 5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
The InChIKey is SYUCOFNQFQHSCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BF2NO5S/c1-22-4-9(17)16-8-2-5-6(14)3-7(15)10(12(18)19)11(5)21-13(8)20/h3,8,20H,2,4H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid?
5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid has a molecular weight of 331.11 g/mol, XLogP of 0.47, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-difluoro-2-hydroxy-3-[(2-methylsulfanylacetyl)amino]-3,4-dihydro-1,2-benzoxaborinine-8-carboxylic acid is sourced from PubChem (CID 123925634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).