2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid

C10H10FNO4S — CID 84637580

IUPAC2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)c2cc(F)ccc2N1
InChIInChI=1S/C10H10FNO4S/c11-6-1-2-8-9(3-6)17(15,16)5-7(12-8)4-10(13)14/h1-3,7,12H,4-5H2,(H,13,14)
InChIKeyOFIANLRIZUTSRW-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.87
Rot. Bonds2

About 2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid

2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid (PubChem CID 84637580) has the molecular formula C10H10FNO4S and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid.

Molecular Properties

Compound Name2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
PubChem CID84637580
Molecular FormulaC10H10FNO4S
Molecular Weight259.26 g/mol
Exact Mass259.03
IUPAC Name2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)c2cc(F)ccc2N1
InChIInChI=1S/C10H10FNO4S/c11-6-1-2-8-9(3-6)17(15,16)5-7(12-8)4-10(13)14/h1-3,7,12H,4-5H2,(H,13,14)
InChIKeyOFIANLRIZUTSRW-UHFFFAOYSA-N
XLogP0.87
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid with MolForge

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Related Compounds

2-(6-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
CID 84637590
3-ethyl-7-fluoro-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84625806
2-(1,1-dioxo-7-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
CID 84643266
7-fluoro-3-propan-2-yl-3,4-dihydro-2H-1λ6,4-benzothiazine 1,1-dioxide
CID 84630796
(7-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanol
CID 84625297
(7-ethyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
CID 84629754
2-(5-methoxy-8-methyl-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid
CID 84643530
2-(7-fluoro-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-5-yl)acetic acid
CID 82389067
2-(7-fluoro-1,1,3-trioxo-4H-1λ6,2,4-benzothiadiazin-2-yl)acetic acid
CID 82093591
2-[(3R)-7-fluoro-3,4-dihydro-2H-1,2-benzoxazin-3-yl]acetic acid
CID 118627447
7-fluoro-4-methyl-1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazine-3-carboxylic acid
CID 84637578
(1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)methanamine
CID 84621691

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid?
The IUPAC name of 2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid (CID 84637580) is 2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid.
What is the SMILES notation for 2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid?
The canonical SMILES for 2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid is O=C(O)CC1CS(=O)(=O)c2cc(F)ccc2N1.
What is the InChIKey of 2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid?
The InChIKey is OFIANLRIZUTSRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FNO4S/c11-6-1-2-8-9(3-6)17(15,16)5-7(12-8)4-10(13)14/h1-3,7,12H,4-5H2,(H,13,14).
What are the key properties of 2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid?
2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid has a molecular weight of 259.26 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-1,1-dioxo-3,4-dihydro-2H-1λ6,4-benzothiazin-3-yl)acetic acid is sourced from PubChem (CID 84637580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).