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

C18H22ClNO5S — CID 53321459

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIInChI=1S/C18H22ClNO5S/c1-2-11-7-20-14(26-11)6-10-5-9(3-4-12(10)19)18-17(24)16(23)15(22)13(8-21)25-18/h3-5,7,13,15-18,21-24H,2,6,8H2,1H3/t13-,15-,16+,17-,18+/m1/s1
InChIKeyZUBRFFJWNWKMRB-LHKMKVQPSA-N
MW399.90 g/mol
LogP1.46
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53321459) has the molecular formula C18H22ClNO5S and a molecular weight of 399.90 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-ethyl-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-ethyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53321459
Molecular FormulaC18H22ClNO5S
Molecular Weight399.90 g/mol
Exact Mass399.09
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIInChI=1S/C18H22ClNO5S/c1-2-11-7-20-14(26-11)6-10-5-9(3-4-12(10)19)18-17(24)16(23)15(22)13(8-21)25-18/h3-5,7,13,15-18,21-24H,2,6,8H2,1H3/t13-,15-,16+,17-,18+/m1/s1
InChIKeyZUBRFFJWNWKMRB-LHKMKVQPSA-N
XLogP1.46
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-ethyl-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-ethyl-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-ethyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53321459) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-ethyl-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-ethyl-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-ethyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZUBRFFJWNWKMRB-LHKMKVQPSA-N. The full InChI is InChI=1S/C18H22ClNO5S/c1-2-11-7-20-14(26-11)6-10-5-9(3-4-12(10)19)18-17(24)16(23)15(22)13(8-21)25-18/h3-5,7,13,15-18,21-24H,2,6,8H2,1H3/t13-,15-,16+,17-,18+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 399.90 g/mol, XLogP of 1.46, 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-ethyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53321459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).