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

C15H17ClN2O5S2 — CID 46221350

IUPAC(2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Sc2nnc(Cc3cccc(Cl)c3)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H17ClN2O5S2/c16-8-3-1-2-7(4-8)5-10-17-18-15(24-10)25-14-13(22)12(21)11(20)9(6-19)23-14/h1-4,9,11-14,19-22H,5-6H2/t9-,11-,12+,13-,14+/m1/s1
InChIKeyKMAGTRZEWHEQEX-LPUQOGTASA-N
MW404.90 g/mol
LogP0.67
Rot. Bonds5

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

(2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46221350) has the molecular formula C15H17ClN2O5S2 and a molecular weight of 404.90 g/mol. Its IUPAC name is (2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46221350
Molecular FormulaC15H17ClN2O5S2
Molecular Weight404.90 g/mol
Exact Mass404.03
IUPAC Name(2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](Sc2nnc(Cc3cccc(Cl)c3)s2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C15H17ClN2O5S2/c16-8-3-1-2-7(4-8)5-10-17-18-15(24-10)25-14-13(22)12(21)11(20)9(6-19)23-14/h1-4,9,11-14,19-22H,5-6H2/t9-,11-,12+,13-,14+/m1/s1
InChIKeyKMAGTRZEWHEQEX-LPUQOGTASA-N
XLogP0.67
TPSA115.93 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.90
LogP ≤ 50.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
2-chloro-5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazole
CID 63386452
(2S,3R,4S,5S,6R)-2-(2,5-dichlorophenyl)sulfanyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131854848
(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
(2R,3R,4R)-2-(hydroxymethyl)-5-phenylsulfanyloxolane-3,4-diol
CID 54042822
4-(4-chlorophenyl)-6-thiophen-2-yl-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylpyridine-3-carbonitrile
CID 102128445
(2S,3R,4R,5R,6R)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078468
(2S,3S,4R,5S,6S)-2-(3-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7074542
4-[[(Z)-2-amino-2-(3,4,5-trifluorophenyl)ethenyl]amino]-2-[2-(3-chlorophenyl)ethylsulfanyl]-6-(hydroxymethyl)oxane-3,5-diol
CID 145128936
2-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]sulfanyl-1,3-thiazole-4-carboxamide
CID 14078412
(2R,4S,5R)-2-(3-chlorophenyl)sulfanyl-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 122468143

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46221350) is (2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](Sc2nnc(Cc3cccc(Cl)c3)s2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is KMAGTRZEWHEQEX-LPUQOGTASA-N. The full InChI is InChI=1S/C15H17ClN2O5S2/c16-8-3-1-2-7(4-8)5-10-17-18-15(24-10)25-14-13(22)12(21)11(20)9(6-19)23-14/h1-4,9,11-14,19-22H,5-6H2/t9-,11-,12+,13-,14+/m1/s1.
What are the key properties of (2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 404.90 g/mol, XLogP of 0.67, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S,6R)-2-[[5-[(3-chlorophenyl)methyl]-1,3,4-thiadiazol-2-yl]sulfanyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46221350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).