(2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C20H21NO5S — CID 58843468

IUPAC(2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3nc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H21NO5S/c22-10-14-17(23)18(24)19(25)20(26-14)12-5-3-4-11(8-12)9-16-21-13-6-1-2-7-15(13)27-16/h1-8,14,17-20,22-25H,9-10H2/t14-,17-,18+,19-,20+/m1/s1
InChIKeyUMAHNMOJTYTBHJ-QSWMPLQWSA-N
MW387.46 g/mol
LogP1.40
Rot. Bonds4

About (2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 58843468) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID58843468
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2cccc(Cc3nc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H21NO5S/c22-10-14-17(23)18(24)19(25)20(26-14)12-5-3-4-11(8-12)9-16-21-13-6-1-2-7-15(13)27-16/h1-8,14,17-20,22-25H,9-10H2/t14-,17-,18+,19-,20+/m1/s1
InChIKeyUMAHNMOJTYTBHJ-QSWMPLQWSA-N
XLogP1.40
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 58843468) is (2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2cccc(Cc3nc4ccccc4s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is UMAHNMOJTYTBHJ-QSWMPLQWSA-N. The full InChI is InChI=1S/C20H21NO5S/c22-10-14-17(23)18(24)19(25)20(26-14)12-5-3-4-11(8-12)9-16-21-13-6-1-2-7-15(13)27-16/h1-8,14,17-20,22-25H,9-10H2/t14-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 387.46 g/mol, XLogP of 1.40, 4 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-(1,3-benzothiazol-2-ylmethyl)phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 58843468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).