3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid

C12H14FNO2S — CID 84635690

IUPAC3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
SMILESCC1CSc2cccc(F)c2N1CCC(=O)O
InChIInChI=1S/C12H14FNO2S/c1-8-7-17-10-4-2-3-9(13)12(10)14(8)6-5-11(15)16/h2-4,8H,5-7H2,1H3,(H,15,16)
InChIKeyZXCBCCCSXVWMAP-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.60
Rot. Bonds3

About 3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid

3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid (PubChem CID 84635690) has the molecular formula C12H14FNO2S and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
PubChem CID84635690
Molecular FormulaC12H14FNO2S
Molecular Weight255.31 g/mol
Exact Mass255.07
IUPAC Name3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
SMILESCC1CSc2cccc(F)c2N1CCC(=O)O
InChIInChI=1S/C12H14FNO2S/c1-8-7-17-10-4-2-3-9(13)12(10)14(8)6-5-11(15)16/h2-4,8H,5-7H2,1H3,(H,15,16)
InChIKeyZXCBCCCSXVWMAP-UHFFFAOYSA-N
XLogP2.60
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid?
The IUPAC name of 3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid (CID 84635690) is 3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid?
The canonical SMILES for 3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid is CC1CSc2cccc(F)c2N1CCC(=O)O.
What is the InChIKey of 3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid?
The InChIKey is ZXCBCCCSXVWMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO2S/c1-8-7-17-10-4-2-3-9(13)12(10)14(8)6-5-11(15)16/h2-4,8H,5-7H2,1H3,(H,15,16).
What are the key properties of 3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid?
3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid has a molecular weight of 255.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-fluoro-3-methyl-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid is sourced from PubChem (CID 84635690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).