5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid

C7H7F3N2O2S2 — CID 106432551

IUPAC5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCCSC(F)(F)F
InChIInChI=1S/C7H7F3N2O2S2/c8-7(9,10)16-2-1-11-5-4(6(13)14)12-3-15-5/h3,11H,1-2H2,(H,13,14)
InChIKeyAMBICGHBRYFYAI-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.51
Rot. Bonds5

About 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid

5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106432551) has the molecular formula C7H7F3N2O2S2 and a molecular weight of 272.27 g/mol. Its IUPAC name is 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID106432551
Molecular FormulaC7H7F3N2O2S2
Molecular Weight272.27 g/mol
Exact Mass271.99
IUPAC Name5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1ncsc1NCCSC(F)(F)F
InChIInChI=1S/C7H7F3N2O2S2/c8-7(9,10)16-2-1-11-5-4(6(13)14)12-3-15-5/h3,11H,1-2H2,(H,13,14)
InChIKeyAMBICGHBRYFYAI-UHFFFAOYSA-N
XLogP2.51
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid (CID 106432551) is 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid is O=C(O)c1ncsc1NCCSC(F)(F)F.
What is the InChIKey of 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is AMBICGHBRYFYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3N2O2S2/c8-7(9,10)16-2-1-11-5-4(6(13)14)12-3-15-5/h3,11H,1-2H2,(H,13,14).
What are the key properties of 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid?
5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 272.27 g/mol, XLogP of 2.51, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106432551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).