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

C22H21ClFNO5S — CID 53318726

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H21ClFNO5S/c23-15-6-3-12(22-21(29)20(28)19(27)16(10-26)30-22)7-13(15)8-18-25-9-17(31-18)11-1-4-14(24)5-2-11/h1-7,9,16,19-22,26-29H,8,10H2/t16-,19-,20+,21-,22+/m1/s1
InChIKeyRMQIOFCXWNKZEV-OSKXVONFSA-N
MW465.93 g/mol
LogP2.71
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53318726) has the molecular formula C22H21ClFNO5S and a molecular weight of 465.93 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53318726
Molecular FormulaC22H21ClFNO5S
Molecular Weight465.93 g/mol
Exact Mass465.08
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccc(F)cc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H21ClFNO5S/c23-15-6-3-12(22-21(29)20(28)19(27)16(10-26)30-22)7-13(15)8-18-25-9-17(31-18)11-1-4-14(24)5-2-11/h1-7,9,16,19-22,26-29H,8,10H2/t16-,19-,20+,21-,22+/m1/s1
InChIKeyRMQIOFCXWNKZEV-OSKXVONFSA-N
XLogP2.71
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]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-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53318726) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4ccc(F)cc4)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-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is RMQIOFCXWNKZEV-OSKXVONFSA-N. The full InChI is InChI=1S/C22H21ClFNO5S/c23-15-6-3-12(22-21(29)20(28)19(27)16(10-26)30-22)7-13(15)8-18-25-9-17(31-18)11-1-4-14(24)5-2-11/h1-7,9,16,19-22,26-29H,8,10H2/t16-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 465.93 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(4-fluorophenyl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53318726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).