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

C20H20ClNO7S — CID 53327913

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClNO7S/c21-11-6-12(24)10(20-19(27)18(26)17(25)14(8-23)29-20)4-9(11)5-16-22-7-15(30-16)13-2-1-3-28-13/h1-4,6-7,14,17-20,23-27H,5,8H2/t14-,17-,18+,19-,20+/m1/s1
InChIKeyXOUWGGCOWMDMDI-QSWMPLQWSA-N
MW453.90 g/mol
LogP1.87
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-hydroxyphenyl]-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-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53327913) has the molecular formula C20H20ClNO7S and a molecular weight of 453.90 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-hydroxyphenyl]-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-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53327913
Molecular FormulaC20H20ClNO7S
Molecular Weight453.90 g/mol
Exact Mass453.06
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc2O)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClNO7S/c21-11-6-12(24)10(20-19(27)18(26)17(25)14(8-23)29-20)4-9(11)5-16-22-7-15(30-16)13-2-1-3-28-13/h1-4,6-7,14,17-20,23-27H,5,8H2/t14-,17-,18+,19-,20+/m1/s1
InChIKeyXOUWGGCOWMDMDI-QSWMPLQWSA-N
XLogP1.87
TPSA136.41 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 51.87
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-hydroxyphenyl]-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-hydroxyphenyl]-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-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53327913) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]-2-hydroxyphenyl]-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-hydroxyphenyl]-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-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cc(Cc3ncc(-c4ccco4)s3)c(Cl)cc2O)[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-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XOUWGGCOWMDMDI-QSWMPLQWSA-N. The full InChI is InChI=1S/C20H20ClNO7S/c21-11-6-12(24)10(20-19(27)18(26)17(25)14(8-23)29-20)4-9(11)5-16-22-7-15(30-16)13-2-1-3-28-13/h1-4,6-7,14,17-20,23-27H,5,8H2/t14-,17-,18+,19-,20+/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-hydroxyphenyl]-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-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 453.90 g/mol, XLogP of 1.87, 5 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-hydroxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53327913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).