2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid

C19H18N2O2S — CID 39160889

IUPAC2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CN(Cc2ccccc2)c2ccccc2)sc1C(=O)O
InChIInChI=1S/C19H18N2O2S/c1-14-18(19(22)23)24-17(20-14)13-21(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H,22,23)
InChIKeyFKKARLNBTDZMDM-UHFFFAOYSA-N
MW338.43 g/mol
LogP4.36
Rot. Bonds6

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

2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 39160889) has the molecular formula C19H18N2O2S and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID39160889
Molecular FormulaC19H18N2O2S
Molecular Weight338.43 g/mol
Exact Mass338.11
IUPAC Name2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CN(Cc2ccccc2)c2ccccc2)sc1C(=O)O
InChIInChI=1S/C19H18N2O2S/c1-14-18(19(22)23)24-17(20-14)13-21(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H,22,23)
InChIKeyFKKARLNBTDZMDM-UHFFFAOYSA-N
XLogP4.36
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(N-ethyl-3-methylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160887
2-[benzyl(ethyl)amino]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62764764
4-ethyl-2-[(N-ethylanilino)methyl]-1,3-thiazole-5-carboxylic acid
CID 82227258
2-[[3-[benzyl(methyl)amino]propylcarbamoylamino]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 113232815
2-(2-anilino-2-oxoethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154722
4-methyl-2-[2-oxo-2-(2-phenylethylamino)ethyl]-1,3-thiazole-5-carboxylic acid
CID 9154413
2-[[benzyl(propan-2-yl)amino]methyl]-4-ethyl-1,3-thiazole-5-carboxylic acid
CID 94970822
N,N-dibenzylaniline
CID 139071697
4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxylic acid;hydrochloride
CID 18593832
4-[[N-[(4-carboxyphenyl)methyl]anilino]methyl]benzoic acid
CID 101475742
2-(carboxymethyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 82154755
N,2-dibenzyl-4-methyl-N-prop-2-enyl-1,3-thiazole-5-carboxamide
CID 55669656

Frequently Asked Questions

What is the IUPAC name of 2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 39160889) is 2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(CN(Cc2ccccc2)c2ccccc2)sc1C(=O)O.
What is the InChIKey of 2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is FKKARLNBTDZMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2S/c1-14-18(19(22)23)24-17(20-14)13-21(16-10-6-3-7-11-16)12-15-8-4-2-5-9-15/h2-11H,12-13H2,1H3,(H,22,23).
What are the key properties of 2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 338.43 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-benzylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 39160889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).