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

C22H24ClNO7S — CID 53326797

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol
SMILESOCCOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H24ClNO7S/c23-14-4-3-12(22-21(28)20(27)19(26)16(31-22)11-29-7-5-25)8-13(14)9-18-24-10-17(32-18)15-2-1-6-30-15/h1-4,6,8,10,16,19-22,25-28H,5,7,9,11H2/t16-,19-,20+,21-,22+/m1/s1
InChIKeyKWXLNCJMDJXWSH-OSKXVONFSA-N
MW481.95 g/mol
LogP2.18
Rot. Bonds8

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol (PubChem CID 53326797) has the molecular formula C22H24ClNO7S and a molecular weight of 481.95 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol
PubChem CID53326797
Molecular FormulaC22H24ClNO7S
Molecular Weight481.95 g/mol
Exact Mass481.10
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol
SMILESOCCOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H24ClNO7S/c23-14-4-3-12(22-21(28)20(27)19(26)16(31-22)11-29-7-5-25)8-13(14)9-18-24-10-17(32-18)15-2-1-6-30-15/h1-4,6,8,10,16,19-22,25-28H,5,7,9,11H2/t16-,19-,20+,21-,22+/m1/s1
InChIKeyKWXLNCJMDJXWSH-OSKXVONFSA-N
XLogP2.18
TPSA125.41 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.95
LogP ≤ 52.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)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-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol (CID 53326797) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol is OCCOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol?
The InChIKey is KWXLNCJMDJXWSH-OSKXVONFSA-N. The full InChI is InChI=1S/C22H24ClNO7S/c23-14-4-3-12(22-21(28)20(27)19(26)16(31-22)11-29-7-5-25)8-13(14)9-18-24-10-17(32-18)15-2-1-6-30-15/h1-4,6,8,10,16,19-22,25-28H,5,7,9,11H2/t16-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol has a molecular weight of 481.95 g/mol, XLogP of 2.18, 8 rotatable bonds, 4 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-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(2-hydroxyethoxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53326797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).