sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate

C13H12F3N2NaO3S — CID 178064344

IUPACsodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate
SMILESC[C@H](C(=O)[O-])c1ccc(Nc2nc(C(F)(F)F)cs2)cc1.O.[Na+]
InChIInChI=1S/C13H11F3N2O2S.Na.H2O/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);;1H2/q;+1;/p-1/t7-;;/m0../s1
InChIKeyQWPJXQIJXURXNY-KLXURFKVSA-M
MW356.30 g/mol
LogP-1.06
Rot. Bonds4

About sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate

sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate (PubChem CID 178064344) has the molecular formula C13H12F3N2NaO3S and a molecular weight of 356.30 g/mol. Its IUPAC name is sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate.

Molecular Properties

Compound Namesodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate
PubChem CID178064344
Molecular FormulaC13H12F3N2NaO3S
Molecular Weight356.30 g/mol
Exact Mass356.04
IUPAC Namesodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate
SMILESC[C@H](C(=O)[O-])c1ccc(Nc2nc(C(F)(F)F)cs2)cc1.O.[Na+]
InChIInChI=1S/C13H11F3N2O2S.Na.H2O/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);;1H2/q;+1;/p-1/t7-;;/m0../s1
InChIKeyQWPJXQIJXURXNY-KLXURFKVSA-M
XLogP-1.06
TPSA96.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 5-1.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate?
The IUPAC name of sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate (CID 178064344) is sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate.
What is the SMILES notation for sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate?
The canonical SMILES for sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate is C[C@H](C(=O)[O-])c1ccc(Nc2nc(C(F)(F)F)cs2)cc1.O.[Na+].
What is the InChIKey of sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate?
The InChIKey is QWPJXQIJXURXNY-KLXURFKVSA-M. The full InChI is InChI=1S/C13H11F3N2O2S.Na.H2O/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);;1H2/q;+1;/p-1/t7-;;/m0../s1.
What are the key properties of sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate?
sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate has a molecular weight of 356.30 g/mol, XLogP of -1.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate is sourced from PubChem (CID 178064344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).