2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid

C10H8FNO3S — CID 84629970

IUPAC2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCSc2ccc(F)cc21
InChIInChI=1S/C10H8FNO3S/c11-6-1-2-8-7(5-6)12(3-4-16-8)9(13)10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeyWWLRLJWRPCINGD-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.35
Rot. Bonds

About 2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid

2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid (PubChem CID 84629970) has the molecular formula C10H8FNO3S and a molecular weight of 241.24 g/mol. Its IUPAC name is 2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
PubChem CID84629970
Molecular FormulaC10H8FNO3S
Molecular Weight241.24 g/mol
Exact Mass241.02
IUPAC Name2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCSc2ccc(F)cc21
InChIInChI=1S/C10H8FNO3S/c11-6-1-2-8-7(5-6)12(3-4-16-8)9(13)10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKeyWWLRLJWRPCINGD-UHFFFAOYSA-N
XLogP1.35
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
CID 84630016
6-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazine
CID 84618553
(2-bromo-5-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590172
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2-bromo-5-fluorophenyl)methanone
CID 61038023
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-fluoro-2-pyridinyl)methanone
CID 104638050
6-(difluoromethoxy)-2,3-dihydro-1,4-benzothiazine-4-carboxylic acid
CID 175318934
2-(6-fluoro-4-oxo-2,3-dihydroquinolin-1-yl)-2-oxoacetic acid
CID 96594062
2,3-dihydro-1,4-benzothiazin-4-yl-(4-fluorophenyl)methanone
CID 47005084
4-(4-fluorobenzoyl)-N-propan-2-yl-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 25234216
2-(5-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
CID 84628824
(5-bromo-2-fluorophenyl)-(6-chloro-2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 55590344
6-amino-N-(2-fluorophenyl)-2,3-dihydro-1,4-benzothiazine-4-carboxamide
CID 61037785

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid?
The IUPAC name of 2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid (CID 84629970) is 2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid.
What is the SMILES notation for 2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid?
The canonical SMILES for 2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid is O=C(O)C(=O)N1CCSc2ccc(F)cc21.
What is the InChIKey of 2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid?
The InChIKey is WWLRLJWRPCINGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3S/c11-6-1-2-8-7(5-6)12(3-4-16-8)9(13)10(14)15/h1-2,5H,3-4H2,(H,14,15).
What are the key properties of 2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid?
2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid has a molecular weight of 241.24 g/mol, XLogP of 1.35, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid is sourced from PubChem (CID 84629970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).