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

C9H9F3N2O3S2 — CID 106433871

IUPAC5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCCSC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H9F3N2O3S2/c1-4(15)6-5(7(16)17)14-8(19-6)13-2-3-18-9(10,11)12/h2-3H2,1H3,(H,13,14)(H,16,17)
InChIKeyKYLMZGOYRYADSQ-UHFFFAOYSA-N
MW314.31 g/mol
LogP2.71
Rot. Bonds6

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

5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid (PubChem CID 106433871) has the molecular formula C9H9F3N2O3S2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid
PubChem CID106433871
Molecular FormulaC9H9F3N2O3S2
Molecular Weight314.31 g/mol
Exact Mass314.00
IUPAC Name5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid
SMILESCC(=O)c1sc(NCCSC(F)(F)F)nc1C(=O)O
InChIInChI=1S/C9H9F3N2O3S2/c1-4(15)6-5(7(16)17)14-8(19-6)13-2-3-18-9(10,11)12/h2-3H2,1H3,(H,13,14)(H,16,17)
InChIKeyKYLMZGOYRYADSQ-UHFFFAOYSA-N
XLogP2.71
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid (CID 106433871) is 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid is CC(=O)c1sc(NCCSC(F)(F)F)nc1C(=O)O.
What is the InChIKey of 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid?
The InChIKey is KYLMZGOYRYADSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S2/c1-4(15)6-5(7(16)17)14-8(19-6)13-2-3-18-9(10,11)12/h2-3H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid?
5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid has a molecular weight of 314.31 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-[2-(trifluoromethylsulfanyl)ethylamino]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 106433871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).