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

C22H28ClNO5S — CID 53320039

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclohexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(C4CCCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H28ClNO5S/c23-15-7-6-13(22-21(28)20(27)19(26)16(11-25)29-22)8-14(15)9-18-24-10-17(30-18)12-4-2-1-3-5-12/h6-8,10,12,16,19-22,25-28H,1-5,9,11H2/t16-,19-,20+,21-,22+/m1/s1
InChIKeyHEFPDGCKBMYHFH-OSKXVONFSA-N
MW453.99 g/mol
LogP2.95
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclohexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53320039) has the molecular formula C22H28ClNO5S and a molecular weight of 453.99 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclohexyl-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-cyclohexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53320039
Molecular FormulaC22H28ClNO5S
Molecular Weight453.99 g/mol
Exact Mass453.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclohexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(C4CCCCC4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C22H28ClNO5S/c23-15-7-6-13(22-21(28)20(27)19(26)16(11-25)29-22)8-14(15)9-18-24-10-17(30-18)12-4-2-1-3-5-12/h6-8,10,12,16,19-22,25-28H,1-5,9,11H2/t16-,19-,20+,21-,22+/m1/s1
InChIKeyHEFPDGCKBMYHFH-OSKXVONFSA-N
XLogP2.95
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.99
LogP ≤ 52.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclohexyl-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-cyclohexyl-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-cyclohexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53320039) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclohexyl-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-cyclohexyl-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-cyclohexyl-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(C4CCCCC4)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-cyclohexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is HEFPDGCKBMYHFH-OSKXVONFSA-N. The full InChI is InChI=1S/C22H28ClNO5S/c23-15-7-6-13(22-21(28)20(27)19(26)16(11-25)29-22)8-14(15)9-18-24-10-17(30-18)12-4-2-1-3-5-12/h6-8,10,12,16,19-22,25-28H,1-5,9,11H2/t16-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclohexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-cyclohexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 453.99 g/mol, XLogP of 2.95, 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-cyclohexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53320039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).