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

C13H13FN2O2S — CID 55173305

IUPAC3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESCc1csc(CCNc2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C13H13FN2O2S/c1-8-7-19-12(16-8)4-5-15-11-3-2-9(13(17)18)6-10(11)14/h2-3,6-7,15H,4-5H2,1H3,(H,17,18)
InChIKeyBNVDGHWPHGIRRA-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.94
Rot. Bonds5

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

3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid (PubChem CID 55173305) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
PubChem CID55173305
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid
SMILESCc1csc(CCNc2ccc(C(=O)O)cc2F)n1
InChIInChI=1S/C13H13FN2O2S/c1-8-7-19-12(16-8)4-5-15-11-3-2-9(13(17)18)6-10(11)14/h2-3,6-7,15H,4-5H2,1H3,(H,17,18)
InChIKeyBNVDGHWPHGIRRA-UHFFFAOYSA-N
XLogP2.94
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 ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The IUPAC name of 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid (CID 55173305) is 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The canonical SMILES for 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid is Cc1csc(CCNc2ccc(C(=O)O)cc2F)n1.
What is the InChIKey of 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
The InChIKey is BNVDGHWPHGIRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-8-7-19-12(16-8)4-5-15-11-3-2-9(13(17)18)6-10(11)14/h2-3,6-7,15H,4-5H2,1H3,(H,17,18).
What are the key properties of 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid?
3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid has a molecular weight of 280.32 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[2-(4-methyl-1,3-thiazol-2-yl)ethylamino]benzoic acid is sourced from PubChem (CID 55173305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).