2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid

C13H14FN3O2S — CID 83207195

IUPAC2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
SMILESCCC(Nc1ccc(F)c(N)c1C(=O)O)c1nccs1
InChIInChI=1S/C13H14FN3O2S/c1-2-8(12-16-5-6-20-12)17-9-4-3-7(14)11(15)10(9)13(18)19/h3-6,8,17H,2,15H2,1H3,(H,18,19)
InChIKeyLMUXKINXYKYCIR-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.13
Rot. Bonds5

About 2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid

2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid (PubChem CID 83207195) has the molecular formula C13H14FN3O2S and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid.

Molecular Properties

Compound Name2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
PubChem CID83207195
Molecular FormulaC13H14FN3O2S
Molecular Weight295.34 g/mol
Exact Mass295.08
IUPAC Name2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
SMILESCCC(Nc1ccc(F)c(N)c1C(=O)O)c1nccs1
InChIInChI=1S/C13H14FN3O2S/c1-2-8(12-16-5-6-20-12)17-9-4-3-7(14)11(15)10(9)13(18)19/h3-6,8,17H,2,15H2,1H3,(H,18,19)
InChIKeyLMUXKINXYKYCIR-UHFFFAOYSA-N
XLogP3.13
TPSA88.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 79511867
6-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 81244022
2-methyl-4-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid
CID 81282204
5-amino-6-[1-(1,3-thiazol-2-yl)propylamino]pyridine-3-carboxylic acid
CID 81439783
2-[1-(1,3-thiazol-2-yl)propylamino]-1,3-thiazole-5-carboxylic acid
CID 80572399
5-amino-N-methyl-2-[1-(1,3-thiazol-2-yl)propylamino]benzenesulfonamide
CID 103287107
4-amino-3-fluoro-N-[1-(1,3-thiazol-2-yl)propyl]benzenesulfonamide
CID 82843811
5-N-[1-(1,3-thiazol-2-yl)propyl]-1,2,4-thiadiazole-3,5-diamine
CID 66279886
5,8-difluoro-N-[1-(1,3-thiazol-2-yl)propyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 71922981
[(1S)-1-(1,3-thiazol-2-yl)propyl]hydrazine
CID 124537574
methyl (E)-3-[1-(1,3-thiazol-2-yl)propylamino]prop-2-enoate
CID 103253931
4-[2-[1-(1,3-thiazol-2-yl)propylamino]ethoxy]benzoic acid
CID 103253905

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid?
The IUPAC name of 2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid (CID 83207195) is 2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid.
What is the SMILES notation for 2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid?
The canonical SMILES for 2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid is CCC(Nc1ccc(F)c(N)c1C(=O)O)c1nccs1.
What is the InChIKey of 2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid?
The InChIKey is LMUXKINXYKYCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O2S/c1-2-8(12-16-5-6-20-12)17-9-4-3-7(14)11(15)10(9)13(18)19/h3-6,8,17H,2,15H2,1H3,(H,18,19).
What are the key properties of 2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid?
2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid has a molecular weight of 295.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-fluoro-6-[1-(1,3-thiazol-2-yl)propylamino]benzoic acid is sourced from PubChem (CID 83207195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).