5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide

C12H11BFNO4S — CID 140761934

IUPAC5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide
SMILESO=C(NC1CCSC1=O)c1cc2c(cc1F)COB2O
InChIInChI=1S/C12H11BFNO4S/c14-9-3-6-5-19-13(18)8(6)4-7(9)11(16)15-10-1-2-20-12(10)17/h3-4,10,18H,1-2,5H2,(H,15,16)
InChIKeyQVLWFYCVWCPWSR-UHFFFAOYSA-N
MW295.10 g/mol
LogP-0.19
Rot. Bonds2

About 5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide

5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 140761934) has the molecular formula C12H11BFNO4S and a molecular weight of 295.10 g/mol. Its IUPAC name is 5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound Name5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID140761934
Molecular FormulaC12H11BFNO4S
Molecular Weight295.10 g/mol
Exact Mass295.05
IUPAC Name5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide
SMILESO=C(NC1CCSC1=O)c1cc2c(cc1F)COB2O
InChIInChI=1S/C12H11BFNO4S/c14-9-3-6-5-19-13(18)8(6)4-7(9)11(16)15-10-1-2-20-12(10)17/h3-4,10,18H,1-2,5H2,(H,15,16)
InChIKeyQVLWFYCVWCPWSR-UHFFFAOYSA-N
XLogP-0.19
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.10
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-dichloro-N-[(3R)-2-oxothiolan-3-yl]benzamide
CID 743918
cyclohexyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761898
5,6-difluoro-1-hydroxy-3H-2,1-benzoxaborole
CID 11845752
2-[(5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-[2-(methylamino)ethyl]amino]acetic acid
CID 174075158
1,3-bis(2-oxothiolan-3-yl)urea
CID 110189672
2,2-difluoro-N-(2-oxothiolan-3-yl)-1,3-benzodioxole-5-carboxamide
CID 74226075
4-fluoro-N-[[(3R)-2-oxothiolan-3-yl]carbamothioyl]benzamide
CID 886336
phenacyl 5-fluoro-1-hydroxy-3H-2,1-benzoxaborole-6-carboxylate
CID 140761746
5-fluoro-1-hydroxy-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3H-2,1-benzoxaborole-6-carboxamide
CID 140761700
2-(2-benzoylphenyl)-1-(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-6-yl)ethanone
CID 148936944
2,2,2-trifluoro-N-(2-oxothiolan-3-yl)acetamide
CID 18877472
2-chloro-4-nitro-N-(2-oxothiolan-3-yl)benzamide
CID 3113374

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of 5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide (CID 140761934) is 5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for 5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for 5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide is O=C(NC1CCSC1=O)c1cc2c(cc1F)COB2O.
What is the InChIKey of 5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is QVLWFYCVWCPWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BFNO4S/c14-9-3-6-5-19-13(18)8(6)4-7(9)11(16)15-10-1-2-20-12(10)17/h3-4,10,18H,1-2,5H2,(H,15,16).
What are the key properties of 5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide?
5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 295.10 g/mol, XLogP of -0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-1-hydroxy-N-(2-oxothiolan-3-yl)-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 140761934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).