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

C13H13FN2O2S — CID 82227419

IUPAC2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCN(C)Cc1nc(-c2ccc(F)cc2)c(C(=O)O)s1
InChIInChI=1S/C13H13FN2O2S/c1-16(2)7-10-15-11(12(19-10)13(17)18)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyOBJPMMCLQPWISM-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.71
Rot. Bonds4

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

2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid (PubChem CID 82227419) has the molecular formula C13H13FN2O2S and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
PubChem CID82227419
Molecular FormulaC13H13FN2O2S
Molecular Weight280.32 g/mol
Exact Mass280.07
IUPAC Name2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
SMILESCN(C)Cc1nc(-c2ccc(F)cc2)c(C(=O)O)s1
InChIInChI=1S/C13H13FN2O2S/c1-16(2)7-10-15-11(12(19-10)13(17)18)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3,(H,17,18)
InChIKeyOBJPMMCLQPWISM-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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Related Compounds

2-[(dimethylamino)methyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227422
2-[(dimethylamino)methyl]-4-(3-methylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227413
2-[(dimethylamino)methyl]-4-thiophen-2-yl-1,3-thiazole-5-carboxylic acid
CID 82227401
4-(3,4-difluorophenyl)-2-[2-(dimethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 94971375
2-ethyl-4-(4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82226862
2-[(dipropylamino)methyl]-4-pyridin-4-yl-1,3-thiazole-5-carboxylic acid
CID 94971054
4-(4-chlorophenyl)-2-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 131954936
2-[2-(dimethylamino)ethyl]-4-(3,4-dimethylphenyl)-1,3-thiazole-5-carboxylic acid
CID 82227648
2-(butanoylamino)-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid
CID 94970416
4-phenyl-2-propyl-1,3-thiazole-5-carboxylic acid
CID 79015048
2-ethyl-4-(4-propan-2-ylphenyl)-1,3-thiazole-5-carboxylic acid
CID 95478146
2-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 9174038

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid (CID 82227419) is 2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid is CN(C)Cc1nc(-c2ccc(F)cc2)c(C(=O)O)s1.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
The InChIKey is OBJPMMCLQPWISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2S/c1-16(2)7-10-15-11(12(19-10)13(17)18)8-3-5-9(14)6-4-8/h3-6H,7H2,1-2H3,(H,17,18).
What are the key properties of 2-[(dimethylamino)methyl]-4-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid?
2-[(dimethylamino)methyl]-4-(4-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-(4-fluorophenyl)-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82227419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).