2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone

C11H13F3N2O6S — CID 118265053

IUPAC2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
SMILESO=C(c1cnc(N[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)s1)C(F)(F)F
InChIInChI=1S/C11H13F3N2O6S/c12-11(13,14)8(21)4-1-15-10(23-4)16-9-7(20)6(19)5(18)3(2-17)22-9/h1,3,5-7,9,17-20H,2H2,(H,15,16)/t3?,5-,6?,7-,9+/m1/s1
InChIKeyWXRSQRKVEOFTBW-FAVUGJGLSA-N
MW358.29 g/mol
LogP-0.90
Rot. Bonds4

About 2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone

2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone (PubChem CID 118265053) has the molecular formula C11H13F3N2O6S and a molecular weight of 358.29 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
PubChem CID118265053
Molecular FormulaC11H13F3N2O6S
Molecular Weight358.29 g/mol
Exact Mass358.04
IUPAC Name2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
SMILESO=C(c1cnc(N[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)s1)C(F)(F)F
InChIInChI=1S/C11H13F3N2O6S/c12-11(13,14)8(21)4-1-15-10(23-4)16-9-7(20)6(19)5(18)3(2-17)22-9/h1,3,5-7,9,17-20H,2H2,(H,15,16)/t3?,5-,6?,7-,9+/m1/s1
InChIKeyWXRSQRKVEOFTBW-FAVUGJGLSA-N
XLogP-0.90
TPSA132.14 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.29
LogP ≤ 5-0.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze 2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone (CID 118265053) is 2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone is O=C(c1cnc(N[C@H]2OC(CO)[C@@H](O)C(O)[C@H]2O)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone?
The InChIKey is WXRSQRKVEOFTBW-FAVUGJGLSA-N. The full InChI is InChI=1S/C11H13F3N2O6S/c12-11(13,14)8(21)4-1-15-10(23-4)16-9-7(20)6(19)5(18)3(2-17)22-9/h1,3,5-7,9,17-20H,2H2,(H,15,16)/t3?,5-,6?,7-,9+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone?
2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone has a molecular weight of 358.29 g/mol, XLogP of -0.90, 4 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[[(2S,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 118265053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).