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

C12H17NO6S2 — CID 126561042

IUPAC1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(SC[C@H]2OC(CO)[C@@H](O)C(O)C2O)s1
InChIInChI=1S/C12H17NO6S2/c1-5(15)8-2-13-12(21-8)20-4-7-10(17)11(18)9(16)6(3-14)19-7/h2,6-7,9-11,14,16-18H,3-4H2,1H3/t6?,7-,9-,10?,11?/m1/s1
InChIKeyBKVAUCNFHZQJLX-BQUPYYBTSA-N
MW335.40 g/mol
LogP-0.72
Rot. Bonds5

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

1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone (PubChem CID 126561042) has the molecular formula C12H17NO6S2 and a molecular weight of 335.40 g/mol. Its IUPAC name is 1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone
PubChem CID126561042
Molecular FormulaC12H17NO6S2
Molecular Weight335.40 g/mol
Exact Mass335.05
IUPAC Name1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone
SMILESCC(=O)c1cnc(SC[C@H]2OC(CO)[C@@H](O)C(O)C2O)s1
InChIInChI=1S/C12H17NO6S2/c1-5(15)8-2-13-12(21-8)20-4-7-10(17)11(18)9(16)6(3-14)19-7/h2,6-7,9-11,14,16-18H,3-4H2,1H3/t6?,7-,9-,10?,11?/m1/s1
InChIKeyBKVAUCNFHZQJLX-BQUPYYBTSA-N
XLogP-0.72
TPSA120.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 5-0.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

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
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
N-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]acetamide
CID 146048184
(2,4-difluorophenyl)-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylamino]-1,3-thiazol-5-yl]methanone
CID 140898276
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
acetic acid;6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 67893227
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
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
argon;phenyl-[2-[[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]amino]-1,3-thiazol-5-yl]methanone
CID 158841854
2-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-thiazole-5-carboxylic acid
CID 11651686

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone?
The IUPAC name of 1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone (CID 126561042) is 1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone?
The canonical SMILES for 1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone is CC(=O)c1cnc(SC[C@H]2OC(CO)[C@@H](O)C(O)C2O)s1.
What is the InChIKey of 1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone?
The InChIKey is BKVAUCNFHZQJLX-BQUPYYBTSA-N. The full InChI is InChI=1S/C12H17NO6S2/c1-5(15)8-2-13-12(21-8)20-4-7-10(17)11(18)9(16)6(3-14)19-7/h2,6-7,9-11,14,16-18H,3-4H2,1H3/t6?,7-,9-,10?,11?/m1/s1.
What are the key properties of 1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone?
1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone has a molecular weight of 335.40 g/mol, XLogP of -0.72, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(2S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methylsulfanyl]-1,3-thiazol-5-yl]ethanone is sourced from PubChem (CID 126561042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).