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

C13H13FN2O2S — CID 84750221

IUPAC2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)C(c1nc(C(=O)O)cs1)c1ccccc1F
InChIInChI=1S/C13H13FN2O2S/c1-16(2)11(8-5-3-4-6-9(8)14)12-15-10(7-19-12)13(17)18/h3-7,11H,1-2H3,(H,17,18)
InChIKeyICOJGRBGCIKTBI-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.63
Rot. Bonds4

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

2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 84750221) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID84750221
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)C(c1nc(C(=O)O)cs1)c1ccccc1F
InChIInChI=1S/C13H13FN2O2S/c1-16(2)11(8-5-3-4-6-9(8)14)12-15-10(7-19-12)13(17)18/h3-7,11H,1-2H3,(H,17,18)
InChIKeyICOJGRBGCIKTBI-UHFFFAOYSA-N
XLogP2.63
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-fluorophenyl)-hydroxymethyl]-1,3-thiazole-4-carboxylic acid
CID 83394159
2-(2-fluoro-N-methylanilino)-1,3-thiazole-4-carboxylic acid
CID 80568925
2-(2-fluorophenyl)-1,3-thiazole-4-carboxylic acid
CID 43142306
2-(1-aminoethyl)-N-[(1R)-1-(2-fluorophenyl)ethyl]-1,3-thiazole-4-carboxamide
CID 81377841
2-[(1S)-1-hydroxyethyl]-1,3-thiazole-4-carboxylic acid
CID 45103110
2-[methoxy(phenyl)methyl]-1,3-thiazole-4-carboxylic acid
CID 116744399
3-(2-fluorophenyl)-3-(4-methyl-1,3-thiazol-2-yl)propanoic acid
CID 82026644
(2S)-2-(dimethylamino)-2-(2-fluorophenyl)acetic acid
CID 26722551
2-[1-[(2-chloro-3-fluorobenzoyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 81453332
2-[4-(2-fluorophenyl)piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 80568894
2-[(2-fluorophenyl)sulfanylmethyl]-1,3-thiazole-4-carboxylic acid
CID 66052850
2-(aminomethyl)-N-[1-(2-fluorophenyl)ethyl]-N-methyl-1,3-thiazole-4-carboxamide
CID 66376296

Frequently Asked Questions

What is the IUPAC name of 2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid (CID 84750221) is 2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid is CN(C)C(c1nc(C(=O)O)cs1)c1ccccc1F.
What is the InChIKey of 2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is ICOJGRBGCIKTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-16(2)11(8-5-3-4-6-9(8)14)12-15-10(7-19-12)13(17)18/h3-7,11H,1-2H3,(H,17,18).
What are the key properties of 2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[dimethylamino-(2-fluorophenyl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 84750221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).