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

C19H22ClNO5S — CID 53325313

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-prop-2-enyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIInChI=1S/C19H22ClNO5S/c1-2-3-12-8-21-15(27-12)7-11-6-10(4-5-13(11)20)19-18(25)17(24)16(23)14(9-22)26-19/h2,4-6,8,14,16-19,22-25H,1,3,7,9H2/t14-,16-,17+,18-,19+/m1/s1
InChIKeyGYKZETGGBYHDGE-FTWQHDNSSA-N
MW411.91 g/mol
LogP1.63
Rot. Bonds6

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-prop-2-enyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53325313) has the molecular formula C19H22ClNO5S and a molecular weight of 411.91 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-prop-2-enyl-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-prop-2-enyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53325313
Molecular FormulaC19H22ClNO5S
Molecular Weight411.91 g/mol
Exact Mass411.09
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-prop-2-enyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESC=CCc1cnc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)s1
InChIInChI=1S/C19H22ClNO5S/c1-2-3-12-8-21-15(27-12)7-11-6-10(4-5-13(11)20)19-18(25)17(24)16(23)14(9-22)26-19/h2,4-6,8,14,16-19,22-25H,1,3,7,9H2/t14-,16-,17+,18-,19+/m1/s1
InChIKeyGYKZETGGBYHDGE-FTWQHDNSSA-N
XLogP1.63
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.91
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-prop-2-enyl-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-prop-2-enyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53325313) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-prop-2-enyl-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-prop-2-enyl-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-prop-2-enyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is C=CCc1cnc(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-prop-2-enyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is GYKZETGGBYHDGE-FTWQHDNSSA-N. The full InChI is InChI=1S/C19H22ClNO5S/c1-2-3-12-8-21-15(27-12)7-11-6-10(4-5-13(11)20)19-18(25)17(24)16(23)14(9-22)26-19/h2,4-6,8,14,16-19,22-25H,1,3,7,9H2/t14-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-prop-2-enyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-prop-2-enyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 411.91 g/mol, XLogP of 1.63, 6 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-prop-2-enyl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53325313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).