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

C23H21ClN2O6S — CID 46229000

IUPAC(2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cc5ccccc5o4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H21ClN2O6S/c24-14-6-5-12(22-21(30)20(29)19(28)17(10-27)32-22)7-13(14)9-18-25-26-23(33-18)16-8-11-3-1-2-4-15(11)31-16/h1-8,17,19-22,27-30H,9-10H2/t17-,19-,20+,21-,22+/m1/s1
InChIKeyQHLXCURVBGXQHH-VOFPXKNKSA-N
MW488.95 g/mol
LogP2.71
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46229000) has the molecular formula C23H21ClN2O6S and a molecular weight of 488.95 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46229000
Molecular FormulaC23H21ClN2O6S
Molecular Weight488.95 g/mol
Exact Mass488.08
IUPAC Name(2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cc5ccccc5o4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C23H21ClN2O6S/c24-14-6-5-12(22-21(30)20(29)19(28)17(10-27)32-22)7-13(14)9-18-25-26-23(33-18)16-8-11-3-1-2-4-15(11)31-16/h1-8,17,19-22,27-30H,9-10H2/t17-,19-,20+,21-,22+/m1/s1
InChIKeyQHLXCURVBGXQHH-VOFPXKNKSA-N
XLogP2.71
TPSA129.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.95
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-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

2-[3-[[5-(1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56657033
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-methyl-2-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46229314
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(2-methyl-4-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46229316
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pentyl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46229240
(3R,5S)-2-[4-chloro-3-[(5-pyrimidin-2-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66620067
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(1,1-dihydroxy-1-benzothiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66606997
(2S,3R,4R,5R,6R)-2-[3-(1-benzothiophen-2-ylmethyl)-4-chlorophenyl]-5-fluoro-6-(hydroxymethyl)oxane-3,4-diol
CID 23725182
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyrazol-1-ylthiophen-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71770820
2-[4-chloro-3-[(2-methylindazol-5-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 78011482
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58596991

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46229000) is (2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4cc5ccccc5o4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QHLXCURVBGXQHH-VOFPXKNKSA-N. The full InChI is InChI=1S/C23H21ClN2O6S/c24-14-6-5-12(22-21(30)20(29)19(28)17(10-27)32-22)7-13(14)9-18-25-26-23(33-18)16-8-11-3-1-2-4-15(11)31-16/h1-8,17,19-22,27-30H,9-10H2/t17-,19-,20+,21-,22+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 488.95 g/mol, XLogP of 2.71, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46229000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).