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

C14H13F3N2O2S — CID 45111073

IUPAC(2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(N(C)c2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C14H13F3N2O2S/c1-8(12(20)21)9-3-5-10(6-4-9)19(2)13-18-11(7-22-13)14(15,16)17/h3-8H,1-2H3,(H,20,21)/t8-/m0/s1
InChIKeyFQTRGPOTTZHVLU-QMMMGPOBSA-N
MW330.33 g/mol
LogP4.12
Rot. Bonds4

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

(2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid (PubChem CID 45111073) has the molecular formula C14H13F3N2O2S and a molecular weight of 330.33 g/mol. Its IUPAC name is (2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
PubChem CID45111073
Molecular FormulaC14H13F3N2O2S
Molecular Weight330.33 g/mol
Exact Mass330.06
IUPAC Name(2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
SMILESC[C@H](C(=O)O)c1ccc(N(C)c2nc(C(F)(F)F)cs2)cc1
InChIInChI=1S/C14H13F3N2O2S/c1-8(12(20)21)9-3-5-10(6-4-9)19(2)13-18-11(7-22-13)14(15,16)17/h3-8H,1-2H3,(H,20,21)/t8-/m0/s1
InChIKeyFQTRGPOTTZHVLU-QMMMGPOBSA-N
XLogP4.12
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.33
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid (CID 45111073) is (2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid is C[C@H](C(=O)O)c1ccc(N(C)c2nc(C(F)(F)F)cs2)cc1.
What is the InChIKey of (2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
The InChIKey is FQTRGPOTTZHVLU-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H13F3N2O2S/c1-8(12(20)21)9-3-5-10(6-4-9)19(2)13-18-11(7-22-13)14(15,16)17/h3-8H,1-2H3,(H,20,21)/t8-/m0/s1.
What are the key properties of (2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid?
(2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid has a molecular weight of 330.33 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid is sourced from PubChem (CID 45111073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).