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

C21H28ClNO5S — CID 53321352

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1
InChIInChI=1S/C21H28ClNO5S/c1-2-3-4-5-14-10-23-17(29-14)9-13-8-12(6-7-15(13)22)21-20(27)19(26)18(25)16(11-24)28-21/h6-8,10,16,18-21,24-27H,2-5,9,11H2,1H3/t16-,18-,19+,20?,21+/m1/s1
InChIKeyJDVJSAMBXSXOKR-YRIAPGLZSA-N
MW441.98 g/mol
LogP2.63
Rot. Bonds8

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53321352) has the molecular formula C21H28ClNO5S and a molecular weight of 441.98 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-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-pentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53321352
Molecular FormulaC21H28ClNO5S
Molecular Weight441.98 g/mol
Exact Mass441.14
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1
InChIInChI=1S/C21H28ClNO5S/c1-2-3-4-5-14-10-23-17(29-14)9-13-8-12(6-7-15(13)22)21-20(27)19(26)18(25)16(11-24)28-21/h6-8,10,16,18-21,24-27H,2-5,9,11H2,1H3/t16-,18-,19+,20?,21+/m1/s1
InChIKeyJDVJSAMBXSXOKR-YRIAPGLZSA-N
XLogP2.63
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.98
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-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-pentyl-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-pentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53321352) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-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-pentyl-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-pentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JDVJSAMBXSXOKR-YRIAPGLZSA-N. The full InChI is InChI=1S/C21H28ClNO5S/c1-2-3-4-5-14-10-23-17(29-14)9-13-8-12(6-7-15(13)22)21-20(27)19(26)18(25)16(11-24)28-21/h6-8,10,16,18-21,24-27H,2-5,9,11H2,1H3/t16-,18-,19+,20?,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 441.98 g/mol, XLogP of 2.63, 8 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-pentyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53321352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).