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

C23H23ClFNO6S — CID 53328107

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(Cl)c(Cc2ncc(-c3ccc(F)cc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H23ClFNO6S/c1-31-16-8-15(24)12(6-14(16)23-22(30)21(29)20(28)17(10-27)32-23)7-19-26-9-18(33-19)11-2-4-13(25)5-3-11/h2-6,8-9,17,20-23,27-30H,7,10H2,1H3/t17-,20-,21+,22-,23+/m1/s1
InChIKeyXUYIQUGJEDWZPH-PHNZBSFLSA-N
MW495.96 g/mol
LogP2.72
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53328107) has the molecular formula C23H23ClFNO6S and a molecular weight of 495.96 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53328107
Molecular FormulaC23H23ClFNO6S
Molecular Weight495.96 g/mol
Exact Mass495.09
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(Cl)c(Cc2ncc(-c3ccc(F)cc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C23H23ClFNO6S/c1-31-16-8-15(24)12(6-14(16)23-22(30)21(29)20(28)17(10-27)32-23)7-19-26-9-18(33-19)11-2-4-13(25)5-3-11/h2-6,8-9,17,20-23,27-30H,7,10H2,1H3/t17-,20-,21+,22-,23+/m1/s1
InChIKeyXUYIQUGJEDWZPH-PHNZBSFLSA-N
XLogP2.72
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.96
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-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-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53328107) is (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(Cl)c(Cc2ncc(-c3ccc(F)cc3)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-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is XUYIQUGJEDWZPH-PHNZBSFLSA-N. The full InChI is InChI=1S/C23H23ClFNO6S/c1-31-16-8-15(24)12(6-14(16)23-22(30)21(29)20(28)17(10-27)32-23)7-19-26-9-18(33-19)11-2-4-13(25)5-3-11/h2-6,8-9,17,20-23,27-30H,7,10H2,1H3/t17-,20-,21+,22-,23+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 495.96 g/mol, XLogP of 2.72, 6 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-[4-chloro-5-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]-2-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53328107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).