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

C14H13F3N2O2S — CID 166253350

IUPAC2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESCc1ncc(CNC(C(=O)O)c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C14H13F3N2O2S/c1-8-18-6-9(22-8)7-19-12(13(20)21)10-4-2-3-5-11(10)14(15,16)17/h2-6,12,19H,7H2,1H3,(H,20,21)
InChIKeyTUMJYPROLSQTDZ-UHFFFAOYSA-N
MW330.33 g/mol
LogP3.39
Rot. Bonds5

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

2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid (PubChem CID 166253350) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
PubChem CID166253350
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid
SMILESCc1ncc(CNC(C(=O)O)c2ccccc2C(F)(F)F)s1
InChIInChI=1S/C14H13F3N2O2S/c1-8-18-6-9(22-8)7-19-12(13(20)21)10-4-2-3-5-11(10)14(15,16)17/h2-6,12,19H,7H2,1H3,(H,20,21)
InChIKeyTUMJYPROLSQTDZ-UHFFFAOYSA-N
XLogP3.39
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(methylamino)-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 93280066
2-(cyclopropylmethylamino)-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 54895164
3,3,3-trifluoro-2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]propanoic acid
CID 103243292
2-(butan-2-ylamino)-2-[2-(trifluoromethyl)phenyl]acetic acid
CID 54908281
2-[2-[[(2-methyl-1,3-thiazol-5-yl)methylamino]methyl]phenyl]acetic acid
CID 115461723
(1R)-1-(2-bromophenyl)-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 81379629
2-amino-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-phenylpropanamide;dihydrochloride
CID 120595863
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-N-(2,2,2-trifluoroethyl)propanamide
CID 115587199
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 86836166
N-[(2-methyl-1,3-thiazol-5-yl)methyl]-2-(trifluoromethoxy)aniline
CID 54868778
1-[1-(2-methylphenyl)ethyl]-3-[(2-methyl-1,3-thiazol-5-yl)methyl]urea
CID 86841602
1-[2-[2-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-2-one
CID 115091833

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The IUPAC name of 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid (CID 166253350) is 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The canonical SMILES for 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid is Cc1ncc(CNC(C(=O)O)c2ccccc2C(F)(F)F)s1.
What is the InChIKey of 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid?
The InChIKey is TUMJYPROLSQTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-8-18-6-9(22-8)7-19-12(13(20)21)10-4-2-3-5-11(10)14(15,16)17/h2-6,12,19H,7H2,1H3,(H,20,21).
What are the key properties of 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid?
2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid has a molecular weight of 330.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-1,3-thiazol-5-yl)methylamino]-2-[2-(trifluoromethyl)phenyl]acetic acid is sourced from PubChem (CID 166253350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).