2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid

C10H9FN2O2S — CID 56724773

IUPAC2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc2c(F)cccc2s1
InChIInChI=1S/C10H9FN2O2S/c1-13(5-8(14)15)10-12-9-6(11)3-2-4-7(9)16-10/h2-4H,5H2,1H3,(H,14,15)
InChIKeyYPRJGYAQZGOOAW-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.96
Rot. Bonds3

About 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid

2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid (PubChem CID 56724773) has the molecular formula C10H9FN2O2S and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid
PubChem CID56724773
Molecular FormulaC10H9FN2O2S
Molecular Weight240.26 g/mol
Exact Mass240.04
IUPAC Name2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid
SMILESCN(CC(=O)O)c1nc2c(F)cccc2s1
InChIInChI=1S/C10H9FN2O2S/c1-13(5-8(14)15)10-12-9-6(11)3-2-4-7(9)16-10/h2-4H,5H2,1H3,(H,14,15)
InChIKeyYPRJGYAQZGOOAW-UHFFFAOYSA-N
XLogP1.96
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid (CID 56724773) is 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid is CN(CC(=O)O)c1nc2c(F)cccc2s1.
What is the InChIKey of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid?
The InChIKey is YPRJGYAQZGOOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9FN2O2S/c1-13(5-8(14)15)10-12-9-6(11)3-2-4-7(9)16-10/h2-4H,5H2,1H3,(H,14,15).
What are the key properties of 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid?
2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid has a molecular weight of 240.26 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-1,3-benzothiazol-2-yl)-methylamino]acetic acid is sourced from PubChem (CID 56724773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).