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

C13H10F3N2NaO2S — CID 45110931

IUPACsodium (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate
SMILESC[C@H](C(=O)[O-])c1ccc(Nc2nc(C(F)(F)F)cs2)cc1.[Na+]
InChIInChI=1S/C13H11F3N2O2S.Na/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);/q;+1/p-1/t7-;/m0./s1
InChIKeyQCZUONQLUCNBKS-FJXQXJEOSA-M
MW338.29 g/mol
LogP-0.24
Rot. Bonds4

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

sodium (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate (PubChem CID 45110931) has the molecular formula C13H10F3N2NaO2S and a molecular weight of 338.29 g/mol. Its IUPAC name is sodium (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate.

Molecular Properties

Compound Namesodium (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate
PubChem CID45110931
Molecular FormulaC13H10F3N2NaO2S
Molecular Weight338.29 g/mol
Exact Mass338.03
IUPAC Namesodium (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate
SMILESC[C@H](C(=O)[O-])c1ccc(Nc2nc(C(F)(F)F)cs2)cc1.[Na+]
InChIInChI=1S/C13H11F3N2O2S.Na/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);/q;+1/p-1/t7-;/m0./s1
InChIKeyQCZUONQLUCNBKS-FJXQXJEOSA-M
XLogP-0.24
TPSA65.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 5-0.24
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?
The IUPAC name of sodium (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate (CID 45110931) is sodium (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate.
What is the SMILES notation for sodium (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate?
The canonical SMILES for sodium (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate is C[C@H](C(=O)[O-])c1ccc(Nc2nc(C(F)(F)F)cs2)cc1.[Na+].
What is the InChIKey of sodium (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate?
The InChIKey is QCZUONQLUCNBKS-FJXQXJEOSA-M. The full InChI is InChI=1S/C13H11F3N2O2S.Na/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);/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?
sodium (2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate has a molecular weight of 338.29 g/mol, XLogP of -0.24, 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 is sourced from PubChem (CID 45110931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).