5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid

C13H13FN2O2S — CID 54883431

IUPAC5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid
SMILESCCc1ncc(CNc2ccc(F)c(C(=O)O)c2)s1
InChIInChI=1S/C13H13FN2O2S/c1-2-12-16-7-9(19-12)6-15-8-3-4-11(14)10(5-8)13(17)18/h3-5,7,15H,2,6H2,1H3,(H,17,18)
InChIKeyFODJDJJGLUZFKE-UHFFFAOYSA-N
MW280.32 g/mol
LogP3.15
Rot. Bonds5

About 5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid

5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid (PubChem CID 54883431) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid
PubChem CID54883431
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid
SMILESCCc1ncc(CNc2ccc(F)c(C(=O)O)c2)s1
InChIInChI=1S/C13H13FN2O2S/c1-2-12-16-7-9(19-12)6-15-8-3-4-11(14)10(5-8)13(17)18/h3-5,7,15H,2,6H2,1H3,(H,17,18)
InChIKeyFODJDJJGLUZFKE-UHFFFAOYSA-N
XLogP3.15
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid?
The IUPAC name of 5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid (CID 54883431) is 5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid?
The canonical SMILES for 5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid is CCc1ncc(CNc2ccc(F)c(C(=O)O)c2)s1.
What is the InChIKey of 5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid?
The InChIKey is FODJDJJGLUZFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-2-12-16-7-9(19-12)6-15-8-3-4-11(14)10(5-8)13(17)18/h3-5,7,15H,2,6H2,1H3,(H,17,18).
What are the key properties of 5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid?
5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid has a molecular weight of 280.32 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethyl-1,3-thiazol-5-yl)methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 54883431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).