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

C20H26ClNO5S — CID 53322674

IUPAC(2S,3R,4R,5S,6R)-2-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1
InChIInChI=1S/C20H26ClNO5S/c1-2-3-4-13-9-22-16(28-13)8-12-7-11(5-6-14(12)21)20-19(26)18(25)17(24)15(10-23)27-20/h5-7,9,15,17-20,23-26H,2-4,8,10H2,1H3/t15-,17-,18+,19?,20+/m1/s1
InChIKeyJKOQOAJFFSMSQL-QRTFOUQQSA-N
MW427.95 g/mol
LogP2.24
Rot. Bonds7

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

(2S,3R,4R,5S,6R)-2-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53322674) has the molecular formula C20H26ClNO5S and a molecular weight of 427.95 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53322674
Molecular FormulaC20H26ClNO5S
Molecular Weight427.95 g/mol
Exact Mass427.12
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCCCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)C3O)ccc2Cl)s1
InChIInChI=1S/C20H26ClNO5S/c1-2-3-4-13-9-22-16(28-13)8-12-7-11(5-6-14(12)21)20-19(26)18(25)17(24)15(10-23)27-20/h5-7,9,15,17-20,23-26H,2-4,8,10H2,1H3/t15-,17-,18+,19?,20+/m1/s1
InChIKeyJKOQOAJFFSMSQL-QRTFOUQQSA-N
XLogP2.24
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.95
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-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-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53322674) is (2S,3R,4R,5S,6R)-2-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCCCc1cnc(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-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is JKOQOAJFFSMSQL-QRTFOUQQSA-N. The full InChI is InChI=1S/C20H26ClNO5S/c1-2-3-4-13-9-22-16(28-13)8-12-7-11(5-6-14(12)21)20-19(26)18(25)17(24)15(10-23)27-20/h5-7,9,15,17-20,23-26H,2-4,8,10H2,1H3/t15-,17-,18+,19?,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 427.95 g/mol, XLogP of 2.24, 7 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-[3-[(5-butyl-1,3-thiazol-2-yl)methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53322674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).