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

C11H12FNO2S — CID 84630016

IUPAC3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
SMILESO=C(O)CCN1CCSc2ccc(F)cc21
InChIInChI=1S/C11H12FNO2S/c12-8-1-2-10-9(7-8)13(5-6-16-10)4-3-11(14)15/h1-2,7H,3-6H2,(H,14,15)
InChIKeyVAMZILLLHKHJJY-UHFFFAOYSA-N
MW241.29 g/mol
LogP2.21
Rot. Bonds3

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

3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid (PubChem CID 84630016) has the molecular formula C11H12FNO2S and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
PubChem CID84630016
Molecular FormulaC11H12FNO2S
Molecular Weight241.29 g/mol
Exact Mass241.06
IUPAC Name3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid
SMILESO=C(O)CCN1CCSc2ccc(F)cc21
InChIInChI=1S/C11H12FNO2S/c12-8-1-2-10-9(7-8)13(5-6-16-10)4-3-11(14)15/h1-2,7H,3-6H2,(H,14,15)
InChIKeyVAMZILLLHKHJJY-UHFFFAOYSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoacetic acid
CID 84629970
6-fluoro-4-methyl-2,3-dihydro-1,4-benzothiazine
CID 84618553
4-(6-fluoro-4-methyl-2,3-dihydroquinoxalin-1-yl)butanoic acid
CID 119994278
2-(7-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)-N-methylethanamine
CID 84625093
4-[(2,4-difluorophenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 62197019
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid
CID 66704577
2-(6,7-dimethyl-2,3-dihydro-1,4-benzothiazin-4-yl)acetic acid
CID 84628911
3-(6,8-difluoro-4-oxo-3,5-dihydro-2H-1,5-benzodiazepin-1-yl)propanoic acid
CID 84641470
4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine
CID 63533513
4-[(4-fluorophenyl)methyl]-N-(3-methylbutyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
CID 20876319
3-(6-fluoro-2,3-dihydroindol-1-yl)-N-methylpropanamide
CID 130269379
4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905258

Frequently Asked Questions

What is the IUPAC name of 3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid?
The IUPAC name of 3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid (CID 84630016) is 3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid.
What is the SMILES notation for 3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid?
The canonical SMILES for 3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid is O=C(O)CCN1CCSc2ccc(F)cc21.
What is the InChIKey of 3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid?
The InChIKey is VAMZILLLHKHJJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO2S/c12-8-1-2-10-9(7-8)13(5-6-16-10)4-3-11(14)15/h1-2,7H,3-6H2,(H,14,15).
What are the key properties of 3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid?
3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid has a molecular weight of 241.29 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-fluoro-2,3-dihydro-1,4-benzothiazin-4-yl)propanoic acid is sourced from PubChem (CID 84630016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).