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

C19H24ClNO5S — CID 53325311

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)c1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIInChI=1S/C19H24ClNO5S/c1-9(2)14-7-21-15(27-14)6-11-5-10(3-4-12(11)20)19-18(25)17(24)16(23)13(8-22)26-19/h3-5,7,9,13,16-19,22-25H,6,8H2,1-2H3/t13-,16-,17+,18-,19+/m1/s1
InChIKeyZLNGXQMKCPSPOD-SFKBXODTSA-N
MW413.92 g/mol
LogP2.03
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53325311) has the molecular formula C19H24ClNO5S and a molecular weight of 413.92 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53325311
Molecular FormulaC19H24ClNO5S
Molecular Weight413.92 g/mol
Exact Mass413.11
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCC(C)c1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIInChI=1S/C19H24ClNO5S/c1-9(2)14-7-21-15(27-14)6-11-5-10(3-4-12(11)20)19-18(25)17(24)16(23)13(8-22)26-19/h3-5,7,9,13,16-19,22-25H,6,8H2,1-2H3/t13-,16-,17+,18-,19+/m1/s1
InChIKeyZLNGXQMKCPSPOD-SFKBXODTSA-N
XLogP2.03
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.92
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53325311) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propan-2-yl-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-propan-2-yl-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-propan-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CC(C)c1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZLNGXQMKCPSPOD-SFKBXODTSA-N. The full InChI is InChI=1S/C19H24ClNO5S/c1-9(2)14-7-21-15(27-14)6-11-5-10(3-4-12(11)20)19-18(25)17(24)16(23)13(8-22)26-19/h3-5,7,9,13,16-19,22-25H,6,8H2,1-2H3/t13-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-propan-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 413.92 g/mol, XLogP of 2.03, 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-propan-2-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53325311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).