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

C13H13FN2O2S — CID 82227417

IUPAC2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCN(C)Cc1nc(-c2ccccc2F)c(C(=O)O)s1
InChIInChI=1S/C13H13FN2O2S/c1-16(2)7-10-15-11(12(19-10)13(17)18)8-5-3-4-6-9(8)14/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyOAMPSXWRQYCQAI-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.71
Rot. Bonds4

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

2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227417) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227417
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCN(C)Cc1nc(-c2ccccc2F)c(C(=O)O)s1
InChIInChI=1S/C13H13FN2O2S/c1-16(2)7-10-15-11(12(19-10)13(17)18)8-5-3-4-6-9(8)14/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyOAMPSXWRQYCQAI-UHFFFAOYSA-N
XLogP2.71
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 ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid (CID 82227417) is 2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid is CN(C)Cc1nc(-c2ccccc2F)c(C(=O)O)s1.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is OAMPSXWRQYCQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-16(2)7-10-15-11(12(19-10)13(17)18)8-5-3-4-6-9(8)14/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid has a molecular weight of 280.32 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-(2-fluorophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).