2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid

C13H13FN2O2S — CID 113319865

IUPAC2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESCc1csc(C(C)Nc2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C13H13FN2O2S/c1-7-6-19-12(15-7)8(2)16-9-3-4-10(13(17)18)11(14)5-9/h3-6,8,16H,1-2H3,(H,17,18)
InChIKeyCRFUOWFLISOAMW-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.46
Rot. Bonds4

About 2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid

2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid (PubChem CID 113319865) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
PubChem CID113319865
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESCc1csc(C(C)Nc2ccc(C(=O)O)c(F)c2)n1
InChIInChI=1S/C13H13FN2O2S/c1-7-6-19-12(15-7)8(2)16-9-3-4-10(13(17)18)11(14)5-9/h3-6,8,16H,1-2H3,(H,17,18)
InChIKeyCRFUOWFLISOAMW-UHFFFAOYSA-N
XLogP3.46
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-amino-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]phenyl]ethanone
CID 104528908
2-fluoro-5-[1-(1,3-thiazol-2-yl)ethylamino]benzoic acid
CID 64993384
4-[(4,6-dimethylpyrimidin-2-yl)amino]-2-fluorobenzoic acid
CID 114002149
2-fluoro-4-(4-methylpentan-2-ylamino)benzoic acid
CID 115485152
2-chloro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridin-4-amine
CID 103756779
2-fluoro-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]benzoic acid
CID 115485203
5-[1-(4-methyl-1,3-thiazol-2-yl)ethylcarbamoyl]furan-3-carboxylic acid
CID 104607651
6-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]pyridazine-3-carboxamide
CID 79099798
2-fluoro-4-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]benzoic acid
CID 114140022
4-fluoro-2-iodo-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]benzamide
CID 103642131
3-fluoro-N-[1-(4-methyl-1,3-thiazol-2-yl)ethyl]pyridine-4-carboxamide
CID 115646115
2-[1-(3-methyl-4-nitroanilino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374706

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The IUPAC name of 2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid (CID 113319865) is 2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid is Cc1csc(C(C)Nc2ccc(C(=O)O)c(F)c2)n1.
What is the InChIKey of 2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The InChIKey is CRFUOWFLISOAMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-7-6-19-12(15-7)8(2)16-9-3-4-10(13(17)18)11(14)5-9/h3-6,8,16H,1-2H3,(H,17,18).
What are the key properties of 2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 113319865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).