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

C9H7FN2O2S — CID 82192868

IUPAC2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid
SMILESO=C(O)CNc1nc2c(F)cccc2s1
InChIInChI=1S/C9H7FN2O2S/c10-5-2-1-3-6-8(5)12-9(15-6)11-4-7(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKeyNKKBIVBIPSETPE-UHFFFAOYSA-N
MW226.23 g/mol
LogP1.93
Rot. Bonds3

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

2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid (PubChem CID 82192868) has the molecular formula C9H7FN2O2S and a molecular weight of 226.23 g/mol. Its IUPAC name is 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid
PubChem CID82192868
Molecular FormulaC9H7FN2O2S
Molecular Weight226.23 g/mol
Exact Mass226.02
IUPAC Name2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid
SMILESO=C(O)CNc1nc2c(F)cccc2s1
InChIInChI=1S/C9H7FN2O2S/c10-5-2-1-3-6-8(5)12-9(15-6)11-4-7(13)14/h1-3H,4H2,(H,11,12)(H,13,14)
InChIKeyNKKBIVBIPSETPE-UHFFFAOYSA-N
XLogP1.93
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-fluoro-1,3-benzothiazol-2-yl)butanamide
CID 7193256
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methoxyacetamide
CID 53269300
2-ethoxy-N-(4-fluoro-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 134714245
1-benzhydryl-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121082406
N-(4-fluoro-1,3-benzothiazol-2-yl)-3-phenoxypropanamide
CID 7193216
2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7193186
1-(4-fluoro-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
CID 121082399
2-ethylsulfonyl-N-(4-fluoro-1,3-benzothiazol-2-yl)propanamide
CID 134699243
4-fluoro-N-(2-pyrazol-1-ylethyl)-1,3-benzothiazol-2-amine
CID 45496459
N-(4-fluoro-1,3-benzothiazol-2-yl)-2-iodobenzamide
CID 7193259
1-(3,5-dimethylphenyl)-3-(4-fluoro-1,3-benzothiazol-2-yl)urea
CID 121080751
3-[(4-methyl-1,3-benzothiazol-2-yl)amino]propanoic acid
CID 82192935

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid?
The IUPAC name of 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid (CID 82192868) is 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid?
The canonical SMILES for 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid is O=C(O)CNc1nc2c(F)cccc2s1.
What is the InChIKey of 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid?
The InChIKey is NKKBIVBIPSETPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2S/c10-5-2-1-3-6-8(5)12-9(15-6)11-4-7(13)14/h1-3H,4H2,(H,11,12)(H,13,14).
What are the key properties of 2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid?
2-[(4-fluoro-1,3-benzothiazol-2-yl)amino]acetic acid has a molecular weight of 226.23 g/mol, XLogP of 1.93, 3 rotatable bonds, 2 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)amino]acetic acid is sourced from PubChem (CID 82192868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).