2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H11F3N2O2S — CID 79798285

IUPAC2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1csc(NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2S/c1-3-5-4-17-7(13-5)14-8(2,6(15)16)9(10,11)12/h4H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYSEHOTDXVZTYCC-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.52
Rot. Bonds4

About 2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79798285) has the molecular formula C9H11F3N2O2S and a molecular weight of 268.26 g/mol. Its IUPAC name is 2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79798285
Molecular FormulaC9H11F3N2O2S
Molecular Weight268.26 g/mol
Exact Mass268.05
IUPAC Name2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCCc1csc(NC(C)(C(=O)O)C(F)(F)F)n1
InChIInChI=1S/C9H11F3N2O2S/c1-3-5-4-17-7(13-5)14-8(2,6(15)16)9(10,11)12/h4H,3H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyYSEHOTDXVZTYCC-UHFFFAOYSA-N
XLogP2.52
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79798285) is 2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CCc1csc(NC(C)(C(=O)O)C(F)(F)F)n1.
What is the InChIKey of 2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is YSEHOTDXVZTYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2S/c1-3-5-4-17-7(13-5)14-8(2,6(15)16)9(10,11)12/h4H,3H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 268.26 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-1,3-thiazol-2-yl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79798285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).