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

C21H26ClNO5S — CID 53324010

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclopentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(C4CCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H26ClNO5S/c22-14-6-5-12(21-20(27)19(26)18(25)15(10-24)28-21)7-13(14)8-17-23-9-16(29-17)11-3-1-2-4-11/h5-7,9,11,15,18-21,24-27H,1-4,8,10H2/t15-,18-,19+,20-,21+/m1/s1
InChIKeyJJUHNMTUMKOHET-GRARQNNCSA-N
MW439.96 g/mol
LogP2.56
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclopentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53324010) has the molecular formula C21H26ClNO5S and a molecular weight of 439.96 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclopentyl-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-cyclopentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53324010
Molecular FormulaC21H26ClNO5S
Molecular Weight439.96 g/mol
Exact Mass439.12
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclopentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(C4CCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C21H26ClNO5S/c22-14-6-5-12(21-20(27)19(26)18(25)15(10-24)28-21)7-13(14)8-17-23-9-16(29-17)11-3-1-2-4-11/h5-7,9,11,15,18-21,24-27H,1-4,8,10H2/t15-,18-,19+,20-,21+/m1/s1
InChIKeyJJUHNMTUMKOHET-GRARQNNCSA-N
XLogP2.56
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclopentyl-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-cyclopentyl-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-cyclopentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53324010) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclopentyl-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-cyclopentyl-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-cyclopentyl-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(C4CCCC4)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-cyclopentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JJUHNMTUMKOHET-GRARQNNCSA-N. The full InChI is InChI=1S/C21H26ClNO5S/c22-14-6-5-12(21-20(27)19(26)18(25)15(10-24)28-21)7-13(14)8-17-23-9-16(29-17)11-3-1-2-4-11/h5-7,9,11,15,18-21,24-27H,1-4,8,10H2/t15-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclopentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclopentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 439.96 g/mol, XLogP of 2.56, 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-cyclopentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53324010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).