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

C11H13F3N2O6S — CID 71745865

IUPAC2,2,2-trifluoro-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
SMILESO=C(c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](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-YRJDDCPKSA-N
MW358.29 g/mol
LogP-0.90
Rot. Bonds4

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

2,2,2-trifluoro-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone (PubChem CID 71745865) 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,3S,4S,5S,6R)-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,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
PubChem CID71745865
Molecular FormulaC11H13F3N2O6S
Molecular Weight358.29 g/mol
Exact Mass358.04
IUPAC Name2,2,2-trifluoro-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
SMILESO=C(c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](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-YRJDDCPKSA-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,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone with MolForge

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Related Compounds

argon;phenyl-[2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
CID 158841854
argon;(4-methylphenyl)-[2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
CID 157402421
naphthalen-2-yl-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
CID 71746043
2,2,2-trifluoro-1-[2-[[(3S,4S,5R,6R)-3,4,5-tris(2-deuterio-2-oxoethoxy)-6-[(2-deuterio-2-oxoethoxy)methyl]oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone
CID 141402824
(2S,3S,4R,5S,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
CID 7123854
(2S,3S,4R,5R,6R)-2-(hydroxymethyl)-6-[4-(trifluoromethoxy)anilino]oxane-3,4,5-triol
CID 706168
(2,4-difluorophenyl)-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone
CID 140898276
1-adamantyl-[2-[[(2S,5R)-4,5-dihydroxy-6-(hydroxymethyl)-1,3-dioxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
CID 163939279
5-[[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-1H-imidazole-2-carboxylic acid
CID 57190679
(2S,5R)-2-[4-[[(2R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]anilino]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11836445
6-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]amino]-5-fluoro-1H-pyrimidin-2-one
CID 68987348
ethyl 2-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2-oxoacetate
CID 144558620

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[[(2S,3S,4S,5S,6R)-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,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone (CID 71745865) is 2,2,2-trifluoro-1-[2-[[(2S,3S,4S,5S,6R)-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,3S,4S,5S,6R)-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,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone is O=C(c1cnc(N[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone?
The InChIKey is WXRSQRKVEOFTBW-YRJDDCPKSA-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,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone?
2,2,2-trifluoro-1-[2-[[(2S,3S,4S,5S,6R)-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,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 71745865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).