1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone

C11H13F3N2O5S — CID 144558612

IUPAC1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnc(N[C@@H]2C[C@@H](O)C(O)C(CO)O2)s1)C(F)(F)F
InChIInChI=1S/C11H13F3N2O5S/c12-11(13,14)9(20)6-2-15-10(22-6)16-7-1-4(18)8(19)5(3-17)21-7/h2,4-5,7-8,17-19H,1,3H2,(H,15,16)/t4-,5?,7+,8?/m1/s1
InChIKeyVUABPHDWTNBPMX-RCAXORGESA-N
MW342.30 g/mol
LogP0.13
Rot. Bonds4

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

1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone (PubChem CID 144558612) has the molecular formula C11H13F3N2O5S and a molecular weight of 342.30 g/mol. Its IUPAC name is 1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
PubChem CID144558612
Molecular FormulaC11H13F3N2O5S
Molecular Weight342.30 g/mol
Exact Mass342.05
IUPAC Name1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone
SMILESO=C(c1cnc(N[C@@H]2C[C@@H](O)C(O)C(CO)O2)s1)C(F)(F)F
InChIInChI=1S/C11H13F3N2O5S/c12-11(13,14)9(20)6-2-15-10(22-6)16-7-1-4(18)8(19)5(3-17)21-7/h2,4-5,7-8,17-19H,1,3H2,(H,15,16)/t4-,5?,7+,8?/m1/s1
InChIKeyVUABPHDWTNBPMX-RCAXORGESA-N
XLogP0.13
TPSA111.91 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 50.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone (CID 144558612) is 1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone is O=C(c1cnc(N[C@@H]2C[C@@H](O)C(O)C(CO)O2)s1)C(F)(F)F.
What is the InChIKey of 1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone?
The InChIKey is VUABPHDWTNBPMX-RCAXORGESA-N. The full InChI is InChI=1S/C11H13F3N2O5S/c12-11(13,14)9(20)6-2-15-10(22-6)16-7-1-4(18)8(19)5(3-17)21-7/h2,4-5,7-8,17-19H,1,3H2,(H,15,16)/t4-,5?,7+,8?/m1/s1.
What are the key properties of 1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone?
1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone has a molecular weight of 342.30 g/mol, XLogP of 0.13, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S,4R)-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 144558612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).