2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid

C15H15F3N2O2S — CID 138045786

IUPAC2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESCc1ncsc1CN(C)C(C(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O2S/c1-9-12(23-8-19-9)7-20(2)13(14(21)22)10-5-3-4-6-11(10)15(16,17)18/h3-6,8,13H,7H2,1-2H3,(H,21,22)
InChIKeyZPNZBEHNNIWMIE-UHFFFAOYSA-N
MW344.36 g/mol
LogP3.73
Rot. Bonds5

About 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid

2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 138045786) has the molecular formula C15H15F3N2O2S and a molecular weight of 344.36 g/mol. Its IUPAC name is 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid
PubChem CID138045786
Molecular FormulaC15H15F3N2O2S
Molecular Weight344.36 g/mol
Exact Mass344.08
IUPAC Name2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESCc1ncsc1CN(C)C(C(=O)O)c1ccccc1C(F)(F)F
InChIInChI=1S/C15H15F3N2O2S/c1-9-12(23-8-19-9)7-20(2)13(14(21)22)10-5-3-4-6-11(10)15(16,17)18/h3-6,8,13H,7H2,1-2H3,(H,21,22)
InChIKeyZPNZBEHNNIWMIE-UHFFFAOYSA-N
XLogP3.73
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-thiophen-3-ylacetic acid
CID 136550413
(2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-(2-methylsulfanylphenyl)acetic acid
CID 97208969
(2R)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-2-phenylacetic acid
CID 97210749
N-methyl-2-(4-methyl-1,3-thiazol-5-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 131917349
2-[2-[[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]methyl]phenyl]acetic acid
CID 115462913
(4-methyl-1,3-thiazol-5-yl)-[2-(trifluoromethyl)phenyl]methanamine
CID 105145408
1-(dimethylamino)-1-[2-(trifluoromethyl)phenyl]propan-2-one
CID 67726299
2-(2-hydroxyphenyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 78952141
1-(2-bromophenyl)-N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]ethane-1,2-diamine
CID 55259223
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethyl)aniline
CID 55170334
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]sulfamoyl]propanoic acid
CID 63843969
N-methyl-N-[(4-methyl-1,3-thiazol-5-yl)methyl]acetamide
CID 63821575

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid (CID 138045786) is 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid is Cc1ncsc1CN(C)C(C(=O)O)c1ccccc1C(F)(F)F.
What is the InChIKey of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is ZPNZBEHNNIWMIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2S/c1-9-12(23-8-19-9)7-20(2)13(14(21)22)10-5-3-4-6-11(10)15(16,17)18/h3-6,8,13H,7H2,1-2H3,(H,21,22).
What are the key properties of 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid?
2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 344.36 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]-2-[2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 138045786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).