2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

C9H9F3N2O3S2 — CID 120527036

IUPAC2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CSCC(F)(F)F)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H9F3N2O3S2/c10-9(11,12)4-18-3-6(15)13-1-7-14-5(2-19-7)8(16)17/h2H,1,3-4H2,(H,13,15)(H,16,17)
InChIKeyREGUIJNSUWAUJJ-UHFFFAOYSA-N
MW314.31 g/mol
LogP1.75
Rot. Bonds6

About 2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid

2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 120527036) has the molecular formula C9H9F3N2O3S2 and a molecular weight of 314.31 g/mol. Its IUPAC name is 2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID120527036
Molecular FormulaC9H9F3N2O3S2
Molecular Weight314.31 g/mol
Exact Mass314.00
IUPAC Name2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(CSCC(F)(F)F)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H9F3N2O3S2/c10-9(11,12)4-18-3-6(15)13-1-7-14-5(2-19-7)8(16)17/h2H,1,3-4H2,(H,13,15)(H,16,17)
InChIKeyREGUIJNSUWAUJJ-UHFFFAOYSA-N
XLogP1.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 120527036) is 2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is O=C(CSCC(F)(F)F)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is REGUIJNSUWAUJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O3S2/c10-9(11,12)4-18-3-6(15)13-1-7-14-5(2-19-7)8(16)17/h2H,1,3-4H2,(H,13,15)(H,16,17).
What are the key properties of 2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 314.31 g/mol, XLogP of 1.75, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2,2,2-trifluoroethylsulfanyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 120527036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).