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

C21H22ClNO7S — CID 53328864

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H22ClNO7S/c22-13-5-11(8-24)12(21-20(28)19(27)18(26)15(9-25)30-21)4-10(13)6-17-23-7-16(31-17)14-2-1-3-29-14/h1-5,7,15,18-21,24-28H,6,8-9H2/t15-,18-,19+,20-,21+/m1/s1
InChIKeyILPZCMUWEGFESX-GRARQNNCSA-N
MW467.93 g/mol
LogP1.65
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53328864) has the molecular formula C21H22ClNO7S and a molecular weight of 467.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53328864
Molecular FormulaC21H22ClNO7S
Molecular Weight467.93 g/mol
Exact Mass467.08
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOCc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H22ClNO7S/c22-13-5-11(8-24)12(21-20(28)19(27)18(26)15(9-25)30-21)4-10(13)6-17-23-7-16(31-17)14-2-1-3-29-14/h1-5,7,15,18-21,24-28H,6,8-9H2/t15-,18-,19+,20-,21+/m1/s1
InChIKeyILPZCMUWEGFESX-GRARQNNCSA-N
XLogP1.65
TPSA136.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.93
LogP ≤ 51.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-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-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53328864) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OCc1cc(Cl)c(Cc2ncc(-c3ccco3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ILPZCMUWEGFESX-GRARQNNCSA-N. The full InChI is InChI=1S/C21H22ClNO7S/c22-13-5-11(8-24)12(21-20(28)19(27)18(26)15(9-25)30-21)4-10(13)6-17-23-7-16(31-17)14-2-1-3-29-14/h1-5,7,15,18-21,24-28H,6,8-9H2/t15-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 467.93 g/mol, XLogP of 1.65, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-(hydroxymethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53328864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).