4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid

C13H13FN2O2S — CID 43787609

IUPAC4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid
SMILESCc1ncsc1C(C)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H13FN2O2S/c1-7-12(19-6-15-7)8(2)16-11-5-9(13(17)18)3-4-10(11)14/h3-6,8,16H,1-2H3,(H,17,18)
InChIKeyYEYUCNFYKHDLMH-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.46
Rot. Bonds4

About 4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid

4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid (PubChem CID 43787609) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid
PubChem CID43787609
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid
SMILESCc1ncsc1C(C)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H13FN2O2S/c1-7-12(19-6-15-7)8(2)16-11-5-9(13(17)18)3-4-10(11)14/h3-6,8,16H,1-2H3,(H,17,18)
InChIKeyYEYUCNFYKHDLMH-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

3-[(3S)-3-[[2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid
CID 57392630
3-[(4-Methylbenzoyl)amino]-5-(1,3-thiazol-5-yl)benzoic acid
CID 171782835
3-(((4-Methyl-1,3-thiazol-2-yl)methyl)amino)benzoic acid
CID 82539202
Methyl 2-methyl-5-[3-(1,3-thiazol-4-yl)propanoylamino]benzoate
CID 71983196
Methyl 2-methyl-5-(1,3-thiazol-4-ylmethylamino)benzoate
CID 84597838
3-Fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]benzoic acid
CID 171344204
3-Fluoro-5-[[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]methylamino]benzoic acid
CID 171346789
5-Fluoro-1,3-benzothiazole-7-carboxylic acid
CID 141658791
5-(3-Amino-4-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 143733030
3-fluoro-4-[[(6-methyl-2-propan-2-yl-7H-1,3-benzothiazol-6-yl)amino]methyl]benzoic acid
CID 164016268
6-Fluoro-1,3-benzothiazole-7-carboxylic acid
CID 175987491
3-Fluoro-5-[[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methylamino]benzoic acid
CID 176129023

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid?
The IUPAC name of 4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid (CID 43787609) is 4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid.
What is the SMILES notation for 4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid?
The canonical SMILES for 4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid is Cc1ncsc1C(C)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid?
The InChIKey is YEYUCNFYKHDLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-7-12(19-6-15-7)8(2)16-11-5-9(13(17)18)3-4-10(11)14/h3-6,8,16H,1-2H3,(H,17,18).
What are the key properties of 4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid?
4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-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 4-fluoro-3-[1-(4-methyl-1,3-thiazol-5-yl)ethylamino]benzoic acid is sourced from PubChem (CID 43787609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).