2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid

C15H18N2O2S — CID 39159567

IUPAC2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCCN(Cc1nc(CC(=O)O)cs1)c1cccc(C)c1
InChIInChI=1S/C15H18N2O2S/c1-3-17(13-6-4-5-11(2)7-13)9-14-16-12(10-20-14)8-15(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyQEZWFYPDZVJCRS-UHFFFAOYSA-N
MW290.39 g/mol
LogP3.11
Rot. Bonds6

About 2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 39159567) has the molecular formula C15H18N2O2S and a molecular weight of 290.39 g/mol. Its IUPAC name is 2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID39159567
Molecular FormulaC15H18N2O2S
Molecular Weight290.39 g/mol
Exact Mass290.11
IUPAC Name2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESCCN(Cc1nc(CC(=O)O)cs1)c1cccc(C)c1
InChIInChI=1S/C15H18N2O2S/c1-3-17(13-6-4-5-11(2)7-13)9-14-16-12(10-20-14)8-15(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19)
InChIKeyQEZWFYPDZVJCRS-UHFFFAOYSA-N
XLogP3.11
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[4-(chloromethyl)-1,3-thiazol-2-yl]methyl]-N-ethyl-3-methylaniline
CID 61104342
2-[(N-ethyl-3-methylanilino)methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160887
N-[3-[4-(chloromethyl)-1,3-thiazol-2-yl]propyl]-N-ethyl-3-methylaniline
CID 61104340
2-[(N-ethylanilino)methyl]-1,3-thiazole-4-carboxylic acid
CID 39160028
4-[(N-ethyl-3-methylanilino)methyl]-5-methylthiophene-2-carboxylic acid
CID 80731381
2-(aminomethyl)-N-[2-(N-ethyl-3-methylanilino)ethyl]-1,3-thiazole-4-carboxamide;dihydrochloride
CID 119831790
N-ethyl-N-[[2-(ethylaminomethyl)-1,3-thiazol-4-yl]methyl]-3-fluoroaniline
CID 62428476
2-[2-[(4-methylpyridin-1-ium-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid chloride
CID 82032178
2-butyl-7-[(N-ethyl-3-methylanilino)methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
CID 20939031
2-[2-[[benzyl(propan-2-yl)amino]methyl]-1,3-thiazol-4-yl]acetic acid
CID 39159513
N-ethyl-N-[[4-[(N-ethyl-3-methylanilino)methyl]phenyl]methyl]-3-methylaniline
CID 23342282
2-(3-methyl-N-propylanilino)acetic acid
CID 83559836

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid (CID 39159567) is 2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid is CCN(Cc1nc(CC(=O)O)cs1)c1cccc(C)c1.
What is the InChIKey of 2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is QEZWFYPDZVJCRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2S/c1-3-17(13-6-4-5-11(2)7-13)9-14-16-12(10-20-14)8-15(18)19/h4-7,10H,3,8-9H2,1-2H3,(H,18,19).
What are the key properties of 2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 290.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(N-ethyl-3-methylanilino)methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 39159567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).