2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid

C20H20N2O2S — CID 39159753

IUPAC2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCN(Cc1ccccc1)Cc1ccc(-c2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C20H20N2O2S/c1-22(12-15-5-3-2-4-6-15)13-16-7-9-17(10-8-16)20-21-18(14-25-20)11-19(23)24/h2-10,14H,11-13H2,1H3,(H,23,24)
InChIKeyVFBGPDRZPSNOHF-UHFFFAOYSA-N
MW352.46 g/mol
LogP4.07
Rot. Bonds7

About 2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 39159753) has the molecular formula C20H20N2O2S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID39159753
Molecular FormulaC20H20N2O2S
Molecular Weight352.46 g/mol
Exact Mass352.12
IUPAC Name2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCN(Cc1ccccc1)Cc1ccc(-c2nc(CC(=O)O)cs2)cc1
InChIInChI=1S/C20H20N2O2S/c1-22(12-15-5-3-2-4-6-15)13-16-7-9-17(10-8-16)20-21-18(14-25-20)11-19(23)24/h2-10,14H,11-13H2,1H3,(H,23,24)
InChIKeyVFBGPDRZPSNOHF-UHFFFAOYSA-N
XLogP4.07
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(4-ethylphenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 18593828
2-[methyl-[[2-(4-methylphenyl)-1,3-thiazol-4-yl]methyl]amino]acetic acid
CID 43442512
N-benzyl-2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]-N-phenylacetamide
CID 18209419
2-[2-(4-ethylsulfanylphenyl)-1,3-thiazol-4-yl]acetic acid
CID 98022615
2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid
CID 39159513
2-[2-[3-[[tert-butyl(ethyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 39159639
2-[methyl-[[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl]amino]acetic acid
CID 119905952
2-[2-(2-aminophenyl)-1,3-thiazol-4-yl]acetic acid;hydrochloride
CID 82548145
2-[2-[4-[(2-chlorophenoxy)methyl]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 4980528
N-benzyl-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 24609866
2-[2-(1,3-benzodioxol-5-yl)-1,3-thiazol-4-yl]acetic acid
CID 43327447
2-[2-[4-[(4-fluorophenyl)methoxy]phenyl]-1,3-thiazol-4-yl]acetic acid
CID 20992073

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid (CID 39159753) is 2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid is CN(Cc1ccccc1)Cc1ccc(-c2nc(CC(=O)O)cs2)cc1.
What is the InChIKey of 2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is VFBGPDRZPSNOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O2S/c1-22(12-15-5-3-2-4-6-15)13-16-7-9-17(10-8-16)20-21-18(14-25-20)11-19(23)24/h2-10,14H,11-13H2,1H3,(H,23,24).
What are the key properties of 2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 352.46 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[benzyl(methyl)amino]methyl]phenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 39159753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).