(2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol

C16H19NO4S2 — CID 67397151

IUPAC(2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol
SMILESCc1nc(C)c(-c2cccc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)s1
InChIInChI=1S/C16H19NO4S2/c1-8-15(23-9(2)17-8)10-4-3-5-11(6-10)21-16-14(20)13(19)12(18)7-22-16/h3-6,12-14,16,18-20H,7H2,1-2H3/t12-,13+,14-,16+/m1/s1
InChIKeyWYHMNDLYOUNIGM-CTASWTNQSA-N
MW353.47 g/mol
LogP1.96
Rot. Bonds3

About (2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol

(2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol (PubChem CID 67397151) has the molecular formula C16H19NO4S2 and a molecular weight of 353.47 g/mol. Its IUPAC name is (2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol
PubChem CID67397151
Molecular FormulaC16H19NO4S2
Molecular Weight353.47 g/mol
Exact Mass353.08
IUPAC Name(2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol
SMILESCc1nc(C)c(-c2cccc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)s1
InChIInChI=1S/C16H19NO4S2/c1-8-15(23-9(2)17-8)10-4-3-5-11(6-10)21-16-14(20)13(19)12(18)7-22-16/h3-6,12-14,16,18-20H,7H2,1-2H3/t12-,13+,14-,16+/m1/s1
InChIKeyWYHMNDLYOUNIGM-CTASWTNQSA-N
XLogP1.96
TPSA82.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol (CID 67397151) is (2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol is Cc1nc(C)c(-c2cccc(O[C@H]3SC[C@@H](O)[C@H](O)[C@H]3O)c2)s1.
What is the InChIKey of (2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol?
The InChIKey is WYHMNDLYOUNIGM-CTASWTNQSA-N. The full InChI is InChI=1S/C16H19NO4S2/c1-8-15(23-9(2)17-8)10-4-3-5-11(6-10)21-16-14(20)13(19)12(18)7-22-16/h3-6,12-14,16,18-20H,7H2,1-2H3/t12-,13+,14-,16+/m1/s1.
What are the key properties of (2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol?
(2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol has a molecular weight of 353.47 g/mol, XLogP of 1.96, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-2-[3-(2,4-dimethyl-1,3-thiazol-5-yl)phenoxy]thiane-3,4,5-triol is sourced from PubChem (CID 67397151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).