2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid

C13H13FN2O2S — CID 12785143

IUPAC2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid
SMILESCc1csc(Nc2ccc(C(C)C(=O)O)cc2F)n1
InChIInChI=1S/C13H13FN2O2S/c1-7-6-19-13(15-7)16-11-4-3-9(5-10(11)14)8(2)12(17)18/h3-6,8H,1-2H3,(H,15,16)(H,17,18)
InChIKeyABWKLHCHQXQJHK-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.52
Rot. Bonds4

About 2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid

2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid (PubChem CID 12785143) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid
PubChem CID12785143
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid
SMILESCc1csc(Nc2ccc(C(C)C(=O)O)cc2F)n1
InChIInChI=1S/C13H13FN2O2S/c1-7-6-19-13(15-7)16-11-4-3-9(5-10(11)14)8(2)12(17)18/h3-6,8H,1-2H3,(H,15,16)(H,17,18)
InChIKeyABWKLHCHQXQJHK-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-Butyl-phenylamino)-thiazol-4-yl]-acetic acid
CID 3611794
2-[(4-Isopropylphenylamino)thiazol-4-yl]acetic acid
CID 7066096
DF2755A
CID 45110932
[2-(4-Fluoro-phenylamino)-thiazol-4-yl]-acetic acid
CID 1133217
2-[4-Phenyl-2-(phenylamino)-1,3-thiazol-5-yl]acetic acid
CID 950344
2-(4-(4-Fluorophenyl)-2-(phenylamino)thiazol-5-yl)acetic acid
CID 1282226
2-[2-(4-Tert-butylanilino)-1,3-thiazol-4-yl]acetic acid
CID 80575484
1-[4-[(4-Methyl-1,3-thiazol-2-yl)amino]phenyl]butan-2-ol
CID 137641077
2-[2-(4-Butan-2-ylanilino)-1,3-thiazol-4-yl]acetic acid
CID 137648031
2-[2-(4-Butylanilino)-1,3-thiazol-4-yl]-2-methylpropanoic acid
CID 137648577
2-[2-(4-Butylanilino)-5-chloro-1,3-thiazol-4-yl]acetic acid
CID 137649968
2-[2-(4-Butylanilino)-5-methyl-1,3-thiazol-4-yl]acetic acid
CID 137653722

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid?
The IUPAC name of 2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid (CID 12785143) is 2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid is Cc1csc(Nc2ccc(C(C)C(=O)O)cc2F)n1.
What is the InChIKey of 2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid?
The InChIKey is ABWKLHCHQXQJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-7-6-19-13(15-7)16-11-4-3-9(5-10(11)14)8(2)12(17)18/h3-6,8H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid?
2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[(4-methyl-1,3-thiazol-2-yl)amino]phenyl]propanoic acid is sourced from PubChem (CID 12785143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).