sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid

C13H12F3N2NaO2S — CID 174634412

IUPACsodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid
SMILESCCC(=O)O.FC(F)(F)c1csc(Nc2cc[c-]cc2)n1.[Na+]
InChIInChI=1S/C10H6F3N2S.C3H6O2.Na/c11-10(12,13)8-6-16-9(15-8)14-7-4-2-1-3-5-7;1-2-3(4)5;/h2-6H,(H,14,15);2H2,1H3,(H,4,5);/q-1;;+1
InChIKeyIMFYUVCAQNYBIB-UHFFFAOYSA-N
MW340.30 g/mol
LogP1.19
Rot. Bonds3

About sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid

sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid (PubChem CID 174634412) has the molecular formula C13H12F3N2NaO2S and a molecular weight of 340.30 g/mol. Its IUPAC name is sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid.

Molecular Properties

Compound Namesodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid
PubChem CID174634412
Molecular FormulaC13H12F3N2NaO2S
Molecular Weight340.30 g/mol
Exact Mass340.05
IUPAC Namesodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid
SMILESCCC(=O)O.FC(F)(F)c1csc(Nc2cc[c-]cc2)n1.[Na+]
InChIInChI=1S/C10H6F3N2S.C3H6O2.Na/c11-10(12,13)8-6-16-9(15-8)14-7-4-2-1-3-5-7;1-2-3(4)5;/h2-6H,(H,14,15);2H2,1H3,(H,4,5);/q-1;;+1
InChIKeyIMFYUVCAQNYBIB-UHFFFAOYSA-N
XLogP1.19
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-oxo-4-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]pentanoic acid
CID 174600822
sodium;(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoate;hydrate
CID 178064344
2-methyl-2-[[(2S)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanoyl]amino]propanoic acid
CID 87374189
(2S)-N-[(2S)-3-methylbutan-2-yl]-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide
CID 150737473
(2R)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanal
CID 87085958
N-(trifluoromethylsulfonyl)-2-[4-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]phenyl]propanamide
CID 75093174
3-methyl-3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]but-1-en-2-ol
CID 89385117
1-(2-anilino-1,3-thiazol-4-yl)propan-1-one
CID 58966318
3-[2-[4-(trifluoromethyl)anilino]-1,3-thiazol-4-yl]propanoic acid
CID 58795533
2-[4-[(4-tert-butyl-1,3-thiazol-2-yl)amino]phenyl]acetamide
CID 90824816
3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoylamino]propanoic acid
CID 122074704
N-[4-[1-(2H-tetrazol-5-yl)ethyl]phenyl]-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 90892461

Frequently Asked Questions

What is the IUPAC name of sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid?
The IUPAC name of sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid (CID 174634412) is sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid.
What is the SMILES notation for sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid?
The canonical SMILES for sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid is CCC(=O)O.FC(F)(F)c1csc(Nc2cc[c-]cc2)n1.[Na+].
What is the InChIKey of sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid?
The InChIKey is IMFYUVCAQNYBIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N2S.C3H6O2.Na/c11-10(12,13)8-6-16-9(15-8)14-7-4-2-1-3-5-7;1-2-3(4)5;/h2-6H,(H,14,15);2H2,1H3,(H,4,5);/q-1;;+1.
What are the key properties of sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid?
sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid has a molecular weight of 340.30 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-phenyl-4-(trifluoromethyl)-1,3-thiazol-2-amine;propanoic acid is sourced from PubChem (CID 174634412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).