4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid

C13H14N2O2S — CID 54885489

IUPAC4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)Cc1cscn1
InChIInChI=1S/C13H14N2O2S/c1-15(7-12-8-18-9-14-12)6-10-2-4-11(5-3-10)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyCOMFORHWJHJHBH-UHFFFAOYSA-N
MW262.33 g/mol
LogP2.47
Rot. Bonds5

About 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid

4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid (PubChem CID 54885489) has the molecular formula C13H14N2O2S and a molecular weight of 262.33 g/mol. Its IUPAC name is 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid
PubChem CID54885489
Molecular FormulaC13H14N2O2S
Molecular Weight262.33 g/mol
Exact Mass262.08
IUPAC Name4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid
SMILESCN(Cc1ccc(C(=O)O)cc1)Cc1cscn1
InChIInChI=1S/C13H14N2O2S/c1-15(7-12-8-18-9-14-12)6-10-2-4-11(5-3-10)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17)
InChIKeyCOMFORHWJHJHBH-UHFFFAOYSA-N
XLogP2.47
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-chlorophenyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)methanamine
CID 47014021
4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 55013686
3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]pyridine-2-carboxylic acid
CID 55146900
3,3,3-trifluoro-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]propanoic acid
CID 80996867
2,2,2-trifluoro-N-methyl-N-(1,3-thiazol-4-ylmethyl)acetamide
CID 62729172
5-[methyl(1,3-thiazol-4-ylmethyl)amino]pentan-1-ol
CID 62228232
4-[[methyl(propyl)amino]methyl]benzoic acid
CID 39241525
2-amino-2-methyl-N-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenyl]propanamide
CID 119883845
4-[[methyl-[(1-propan-2-ylpyrazol-3-yl)methyl]amino]methyl]benzoic acid
CID 64771327
1-(3-fluorophenyl)-2-[methyl(1,3-thiazol-4-ylmethyl)amino]ethanone
CID 62052236
2,2-dimethyl-4-[3-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]anilino]-4-oxobutanoic acid
CID 119133833
4-[[3-fluoropropyl(methyl)amino]methyl]benzoic acid
CID 81113392

Frequently Asked Questions

What is the IUPAC name of 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid (CID 54885489) is 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid is CN(Cc1ccc(C(=O)O)cc1)Cc1cscn1.
What is the InChIKey of 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is COMFORHWJHJHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2S/c1-15(7-12-8-18-9-14-12)6-10-2-4-11(5-3-10)13(16)17/h2-5,8-9H,6-7H2,1H3,(H,16,17).
What are the key properties of 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid?
4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 262.33 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 54885489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).