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

C16H20N2O6S2 — CID 46221567

IUPAC(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2nnc(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)s2)cc1
InChIInChI=1S/C16H20N2O6S2/c1-23-9-4-2-8(3-5-9)6-11-17-18-16(25-11)26-15-14(22)13(21)12(20)10(7-19)24-15/h2-5,10,12-15,19-22H,6-7H2,1H3/t10-,12-,13+,14-,15+/m1/s1
InChIKeyWUZZVMSYSSNZRB-LFHLZQBKSA-N
MW400.48 g/mol
LogP0.03
Rot. Bonds6

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

(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol (PubChem CID 46221567) has the molecular formula C16H20N2O6S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol
PubChem CID46221567
Molecular FormulaC16H20N2O6S2
Molecular Weight400.48 g/mol
Exact Mass400.08
IUPAC Name(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol
SMILESCOc1ccc(Cc2nnc(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)s2)cc1
InChIInChI=1S/C16H20N2O6S2/c1-23-9-4-2-8(3-5-9)6-11-17-18-16(25-11)26-15-14(22)13(21)12(20)10(7-19)24-15/h2-5,10,12-15,19-22H,6-7H2,1H3/t10-,12-,13+,14-,15+/m1/s1
InChIKeyWUZZVMSYSSNZRB-LFHLZQBKSA-N
XLogP0.03
TPSA125.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol?
The IUPAC name of (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) is (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol is COc1ccc(Cc2nnc(S[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)s2)cc1.
What is the InChIKey of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol?
The InChIKey is WUZZVMSYSSNZRB-LFHLZQBKSA-N. The full InChI is InChI=1S/C16H20N2O6S2/c1-23-9-4-2-8(3-5-9)6-11-17-18-16(25-11)26-15-14(22)13(21)12(20)10(7-19)24-15/h2-5,10,12-15,19-22H,6-7H2,1H3/t10-,12-,13+,14-,15+/m1/s1.
What are the key properties of (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol?
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol has a molecular weight of 400.48 g/mol, XLogP of 0.03, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]oxane-3,4,5-triol is sourced from PubChem (CID 46221567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).