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

C22H30ClNO5S — CID 53317450

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-hexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1
InChIInChI=1S/C22H30ClNO5S/c1-2-3-4-5-6-15-11-24-18(30-15)10-14-9-13(7-8-16(14)23)22-21(28)20(27)19(26)17(12-25)29-22/h7-9,11,17,19-22,25-28H,2-6,10,12H2,1H3/t17-,19-,20+,21?,22+/m1/s1
InChIKeySZPXRYYNSRDUBE-LAJURYSTSA-N
MW456.00 g/mol
LogP3.03
Rot. Bonds9

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-hexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53317450) has the molecular formula C22H30ClNO5S and a molecular weight of 456.00 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-hexyl-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-hexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53317450
Molecular FormulaC22H30ClNO5S
Molecular Weight456.00 g/mol
Exact Mass455.15
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-hexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1
InChIInChI=1S/C22H30ClNO5S/c1-2-3-4-5-6-15-11-24-18(30-15)10-14-9-13(7-8-16(14)23)22-21(28)20(27)19(26)17(12-25)29-22/h7-9,11,17,19-22,25-28H,2-6,10,12H2,1H3/t17-,19-,20+,21?,22+/m1/s1
InChIKeySZPXRYYNSRDUBE-LAJURYSTSA-N
XLogP3.03
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.00
LogP ≤ 53.03
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-hexyl-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-hexyl-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-hexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53317450) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-hexyl-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-hexyl-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-hexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCCCc1cnc(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-hexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is SZPXRYYNSRDUBE-LAJURYSTSA-N. The full InChI is InChI=1S/C22H30ClNO5S/c1-2-3-4-5-6-15-11-24-18(30-15)10-14-9-13(7-8-16(14)23)22-21(28)20(27)19(26)17(12-25)29-22/h7-9,11,17,19-22,25-28H,2-6,10,12H2,1H3/t17-,19-,20+,21?,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-hexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-hexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 456.00 g/mol, XLogP of 3.03, 9 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-hexyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53317450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).