(2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H23NO6S — CID 67995424

IUPAC(2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cnc(-c2ccco2)s1
InChIInChI=1S/C21H23NO6S/c1-11-4-5-12(20-19(26)18(25)17(24)16(10-23)28-20)7-13(11)8-14-9-22-21(29-14)15-3-2-6-27-15/h2-7,9,16-20,23-26H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyDCZKMOLYRDALMC-OBKDMQGPSA-N
MW417.48 g/mol
LogP1.82
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 67995424) has the molecular formula C21H23NO6S and a molecular weight of 417.48 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID67995424
Molecular FormulaC21H23NO6S
Molecular Weight417.48 g/mol
Exact Mass417.12
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cnc(-c2ccco2)s1
InChIInChI=1S/C21H23NO6S/c1-11-4-5-12(20-19(26)18(25)17(24)16(10-23)28-20)7-13(11)8-14-9-22-21(29-14)15-3-2-6-27-15/h2-7,9,16-20,23-26H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1
InChIKeyDCZKMOLYRDALMC-OBKDMQGPSA-N
XLogP1.82
TPSA116.18 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 67995424) is (2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1cnc(-c2ccco2)s1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DCZKMOLYRDALMC-OBKDMQGPSA-N. The full InChI is InChI=1S/C21H23NO6S/c1-11-4-5-12(20-19(26)18(25)17(24)16(10-23)28-20)7-13(11)8-14-9-22-21(29-14)15-3-2-6-27-15/h2-7,9,16-20,23-26H,8,10H2,1H3/t16-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 417.48 g/mol, XLogP of 1.82, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 67995424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).