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

C12H17NO7S — CID 132602332

IUPAC1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1
InChIInChI=1S/C12H17NO7S/c1-5(15)7-2-13-8(21-7)4-19-12-11(18)10(17)9(16)6(3-14)20-12/h2,6,9-12,14,16-18H,3-4H2,1H3/t6-,9-,10+,11+,12+/m1/s1
InChIKeyQGFMUYNZNGXECB-FDMIMSKNSA-N
MW319.34 g/mol
LogP-1.34
Rot. Bonds5

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

1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone (PubChem CID 132602332) has the molecular formula C12H17NO7S and a molecular weight of 319.34 g/mol. Its IUPAC name is 1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone
PubChem CID132602332
Molecular FormulaC12H17NO7S
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC Name1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1
InChIInChI=1S/C12H17NO7S/c1-5(15)7-2-13-8(21-7)4-19-12-11(18)10(17)9(16)6(3-14)20-12/h2,6,9-12,14,16-18H,3-4H2,1H3/t6-,9-,10+,11+,12+/m1/s1
InChIKeyQGFMUYNZNGXECB-FDMIMSKNSA-N
XLogP-1.34
TPSA129.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 5-1.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone (CID 132602332) is 1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone is CC(=O)c1cnc(CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)s1.
What is the InChIKey of 1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone?
The InChIKey is QGFMUYNZNGXECB-FDMIMSKNSA-N. The full InChI is InChI=1S/C12H17NO7S/c1-5(15)7-2-13-8(21-7)4-19-12-11(18)10(17)9(16)6(3-14)20-12/h2,6,9-12,14,16-18H,3-4H2,1H3/t6-,9-,10+,11+,12+/m1/s1.
What are the key properties of 1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone?
1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone has a molecular weight of 319.34 g/mol, XLogP of -1.34, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 132602332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).