2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid

C14H15FN2O2S — CID 82227645

IUPAC2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCN(C)CCc1nc(-c2cccc(F)c2)c(C(=O)O)s1
InChIInChI=1S/C14H15FN2O2S/c1-17(2)7-6-11-16-12(13(20-11)14(18)19)9-4-3-5-10(15)8-9/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyXKKISJXTNDSLMA-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.75
Rot. Bonds5

About 2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid

2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227645) has the molecular formula C14H15FN2O2S and a molecular weight of 294.35 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227645
Molecular FormulaC14H15FN2O2S
Molecular Weight294.35 g/mol
Exact Mass294.08
IUPAC Name2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCN(C)CCc1nc(-c2cccc(F)c2)c(C(=O)O)s1
InChIInChI=1S/C14H15FN2O2S/c1-17(2)7-6-11-16-12(13(20-11)14(18)19)9-4-3-5-10(15)8-9/h3-5,8H,6-7H2,1-2H3,(H,18,19)
InChIKeyXKKISJXTNDSLMA-UHFFFAOYSA-N
XLogP2.75
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid (CID 82227645) is 2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid is CN(C)CCc1nc(-c2cccc(F)c2)c(C(=O)O)s1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is XKKISJXTNDSLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN2O2S/c1-17(2)7-6-11-16-12(13(20-11)14(18)19)9-4-3-5-10(15)8-9/h3-5,8H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 294.35 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-4-(3-fluorophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).