(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid

C13H11F3N2O2S — CID 45110932

IUPAC(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C13H11F3N2O2S/c1-7(11(19)20)8-2-4-9(5-3-8)17-12-18-10(6-21-12)13(14,15)16/h2-7H,1H3,(H,17,18)(H,19,20)/t7-/m0/s1
InChIKeyOUGCUPYREMACGK-ZETCQYMHSA-N
MW316.30 g/mol
LogP4.09
Rot. Bonds4

About (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid

(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid (PubChem CID 45110932) has the molecular formula C13H11F3N2O2S and a molecular weight of 316.30 g/mol. Its IUPAC name is (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
PubChem CID45110932
Molecular FormulaC13H11F3N2O2S
Molecular Weight316.30 g/mol
Exact Mass316.05
IUPAC Name(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C13H11F3N2O2S/c1-7(11(19)20)8-2-4-9(5-3-8)17-12-18-10(6-21-12)13(14,15)16/h2-7H,1H3,(H,17,18)(H,19,20)/t7-/m0/s1
InChIKeyOUGCUPYREMACGK-ZETCQYMHSA-N
XLogP4.09
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.30
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid (CID 45110932) is (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid is C[C@H](C(=O)O)c1ccc(Nc2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
The InChIKey is OUGCUPYREMACGK-ZETCQYMHSA-N. The full InChI is InChI=1S/C13H11F3N2O2S/c1-7(11(19)20)8-2-4-9(5-3-8)17-12-18-10(6-21-12)13(14,15)16/h2-7H,1H3,(H,17,18)(H,19,20)/t7-/m0/s1.
What are the key properties of (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid has a molecular weight of 316.30 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 45110932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).