(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

C21H22ClN3O5S — CID 46229314

IUPAC(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
SMILESCc1cccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)s2)n1
InChIInChI=1S/C21H22ClN3O5S/c1-10-3-2-4-14(23-10)21-25-24-16(31-21)8-12-7-11(5-6-13(12)22)20-19(29)18(28)17(27)15(9-26)30-20/h2-7,15,17-20,26-29H,8-9H2,1H3/t15-,17-,18+,19?,20+/m1/s1
InChIKeyXXVZNRFVFGTJQM-QRTFOUQQSA-N
MW463.94 g/mol
LogP1.67
Rot. Bonds5

About (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

(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 (PubChem CID 46229314) has the molecular formula C21H22ClN3O5S and a molecular weight of 463.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46229314
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name(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
SMILESCc1cccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)s2)n1
InChIInChI=1S/C21H22ClN3O5S/c1-10-3-2-4-14(23-10)21-25-24-16(31-21)8-12-7-11(5-6-13(12)22)20-19(29)18(28)17(27)15(9-26)30-20/h2-7,15,17-20,26-29H,8-9H2,1H3/t15-,17-,18+,19?,20+/m1/s1
InChIKeyXXVZNRFVFGTJQM-QRTFOUQQSA-N
XLogP1.67
TPSA128.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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
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-[3-[[5-(1-benzofuran-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46229000
(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-[(2-fluoro-4-methylsulfanylphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70828012
(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11201648
4-[5-[[2-chloro-5-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]phenyl]methyl]thiophen-2-yl]benzamide
CID 66607236
(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
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70897602
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[dideuterio-(3,5-difluoro-4-hydroxyphenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 45107745

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)C4O)ccc3Cl)s2)n1.
What is the InChIKey of (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?
The InChIKey is XXVZNRFVFGTJQM-QRTFOUQQSA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-10-3-2-4-14(23-10)21-25-24-16(31-21)8-12-7-11(5-6-13(12)22)20-19(29)18(28)17(27)15(9-26)30-20/h2-7,15,17-20,26-29H,8-9H2,1H3/t15-,17-,18+,19?,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 463.94 g/mol, XLogP of 1.67, 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-[4-chloro-3-[[5-(6-methyl-2-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46229314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).