4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid

C14H15FN2O2S — CID 115485204

IUPAC4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid
SMILESCc1nc(C)c(C(C)Nc2ccc(C(=O)O)c(F)c2)s1
InChIInChI=1S/C14H15FN2O2S/c1-7-13(20-9(3)16-7)8(2)17-10-4-5-11(14(18)19)12(15)6-10/h4-6,8,17H,1-3H3,(H,18,19)
InChIKeyFXTYXTPMTRRSEL-UHFFFAOYSA-N
MW294.35 g/mol
LogP3.77
Rot. Bonds4

About 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid

4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid (PubChem CID 115485204) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid
PubChem CID115485204
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid
SMILESCc1nc(C)c(C(C)Nc2ccc(C(=O)O)c(F)c2)s1
InChIInChI=1S/C14H15FN2O2S/c1-7-13(20-9(3)16-7)8(2)17-10-4-5-11(14(18)19)12(15)6-10/h4-6,8,17H,1-3H3,(H,18,19)
InChIKeyFXTYXTPMTRRSEL-UHFFFAOYSA-N
XLogP3.77
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid?
The IUPAC name of 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid (CID 115485204) is 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid is Cc1nc(C)c(C(C)Nc2ccc(C(=O)O)c(F)c2)s1.
What is the InChIKey of 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid?
The InChIKey is FXTYXTPMTRRSEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-7-13(20-9(3)16-7)8(2)17-10-4-5-11(14(18)19)12(15)6-10/h4-6,8,17H,1-3H3,(H,18,19).
What are the key properties of 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid?
4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid has a molecular weight of 294.35 g/mol, XLogP of 3.77, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 115485204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).