(2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C17H22N2O7S2 — CID 52950221

IUPAC(2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(OCc2nnc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)s2)cc1
InChIInChI=1S/C17H22N2O7S2/c1-2-24-9-3-5-10(6-4-9)25-8-12-18-19-17(27-12)28-16-15(23)14(22)13(21)11(7-20)26-16/h3-6,11,13-16,20-23H,2,7-8H2,1H3/t11-,13+,14+,15-,16+/m1/s1
InChIKeyWXTQPWOSMSJLPL-CHUNWDLHSA-N
MW430.50 g/mol
LogP0.41
Rot. Bonds8

About (2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 52950221) has the molecular formula C17H22N2O7S2 and a molecular weight of 430.50 g/mol. Its IUPAC name is (2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID52950221
Molecular FormulaC17H22N2O7S2
Molecular Weight430.50 g/mol
Exact Mass430.09
IUPAC Name(2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCCOc1ccc(OCc2nnc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)s2)cc1
InChIInChI=1S/C17H22N2O7S2/c1-2-24-9-3-5-10(6-4-9)25-8-12-18-19-17(27-12)28-16-15(23)14(22)13(21)11(7-20)26-16/h3-6,11,13-16,20-23H,2,7-8H2,1H3/t11-,13+,14+,15-,16+/m1/s1
InChIKeyWXTQPWOSMSJLPL-CHUNWDLHSA-N
XLogP0.41
TPSA134.39 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 50.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol
CID 46221567
(2R,3R,4S,5R,6R)-2-(hydroxymethyl)-6-(1,3-thiazol-2-ylmethylsulfanyl)oxane-3,4,5-triol
CID 146487272
2-[2-[2-(4-ethoxyphenyl)ethyl]thiophen-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44546307
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[(4-phenylmethoxyphenyl)methylsulfanyl]oxane-3,4,5-triol
CID 25182955
(3aR,5R,6S,7R,7aR)-2-(4-ethoxyphenyl)-5-(hydroxymethyl)-5,6,7,7a-tetrahydro-3aH-pyrano[3,2-d][1,3]thiazole-6,7-diol
CID 122377958
(3R,6S)-2-(hydroxymethyl)-6-(4-methylphenyl)sulfanyloxane-3,4,5-triol
CID 139024639
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 22879779
(2S,3R,4R,5R,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 11140243
(3S,6S)-2-(hydroxymethyl)-6-phenylsulfanyloxane-3,4,5-triol
CID 70671710
2-[5-[(4-ethoxyphenyl)methyl]tetrazol-2-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 44814807
[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]hydrazine
CID 80614512
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanyl-1,3-thiazole-4-carboxamide
CID 14078412

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 52950221) is (2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is CCOc1ccc(OCc2nnc(S[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)s2)cc1.
What is the InChIKey of (2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is WXTQPWOSMSJLPL-CHUNWDLHSA-N. The full InChI is InChI=1S/C17H22N2O7S2/c1-2-24-9-3-5-10(6-4-9)25-8-12-18-19-17(27-12)28-16-15(23)14(22)13(21)11(7-20)26-16/h3-6,11,13-16,20-23H,2,7-8H2,1H3/t11-,13+,14+,15-,16+/m1/s1.
What are the key properties of (2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 430.50 g/mol, XLogP of 0.41, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R,6R)-2-[[5-[(4-ethoxyphenoxy)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 52950221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).