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

C15H17FN2O2S — CID 106699806

IUPAC4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-fluorobenzoic acid
SMILESCc1nc(C)c(C(C)NCc2ccc(C(=O)O)c(F)c2)s1
InChIInChI=1S/C15H17FN2O2S/c1-8(14-9(2)18-10(3)21-14)17-7-11-4-5-12(15(19)20)13(16)6-11/h4-6,8,17H,7H2,1-3H3,(H,19,20)
InChIKeyFFUUIZHLFXPDJV-UHFFFAOYSA-N
MW308.38 g/mol
LogP3.45
Rot. Bonds5

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

4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-fluorobenzoic acid (PubChem CID 106699806) has the molecular formula C15H17FN2O2S and a molecular weight of 308.38 g/mol. Its IUPAC name is 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-fluorobenzoic acid
PubChem CID106699806
Molecular FormulaC15H17FN2O2S
Molecular Weight308.38 g/mol
Exact Mass308.10
IUPAC Name4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-fluorobenzoic acid
SMILESCc1nc(C)c(C(C)NCc2ccc(C(=O)O)c(F)c2)s1
InChIInChI=1S/C15H17FN2O2S/c1-8(14-9(2)18-10(3)21-14)17-7-11-4-5-12(15(19)20)13(16)6-11/h4-6,8,17H,7H2,1-3H3,(H,19,20)
InChIKeyFFUUIZHLFXPDJV-UHFFFAOYSA-N
XLogP3.45
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 53.45
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]methyl]-2-fluorobenzoic acid?
The IUPAC name of 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-fluorobenzoic acid (CID 106699806) is 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-fluorobenzoic acid is Cc1nc(C)c(C(C)NCc2ccc(C(=O)O)c(F)c2)s1.
What is the InChIKey of 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-fluorobenzoic acid?
The InChIKey is FFUUIZHLFXPDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2S/c1-8(14-9(2)18-10(3)21-14)17-7-11-4-5-12(15(19)20)13(16)6-11/h4-6,8,17H,7H2,1-3H3,(H,19,20).
What are the key properties of 4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-fluorobenzoic acid?
4-[[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylamino]methyl]-2-fluorobenzoic acid has a molecular weight of 308.38 g/mol, XLogP of 3.45, 5 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]methyl]-2-fluorobenzoic acid is sourced from PubChem (CID 106699806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).