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

C21H22ClN3O5S — CID 46229315

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)cn1
InChIInChI=1S/C21H22ClN3O5S/c1-10-2-3-12(8-23-10)21-25-24-16(31-21)7-13-6-11(4-5-14(13)22)20-19(29)18(28)17(27)15(9-26)30-20/h2-6,8,15,17-20,26-29H,7,9H2,1H3/t15-,17-,18+,19-,20+/m1/s1
InChIKeyQAAWYBXGBQHTHR-PKOFMYQESA-N
MW463.94 g/mol
LogP1.67
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-methyl-3-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-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46229315) 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-3-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-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46229315
Molecular FormulaC21H22ClN3O5S
Molecular Weight463.94 g/mol
Exact Mass463.10
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)cn1
InChIInChI=1S/C21H22ClN3O5S/c1-10-2-3-12(8-23-10)21-25-24-16(31-21)7-13-6-11(4-5-14(13)22)20-19(29)18(28)17(27)15(9-26)30-20/h2-6,8,15,17-20,26-29H,7,9H2,1H3/t15-,17-,18+,19-,20+/m1/s1
InChIKeyQAAWYBXGBQHTHR-PKOFMYQESA-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-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-methyl-3-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-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46229315) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-methyl-3-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-3-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-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc(-c2nnc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3Cl)s2)cn1.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(6-methyl-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is QAAWYBXGBQHTHR-PKOFMYQESA-N. The full InChI is InChI=1S/C21H22ClN3O5S/c1-10-2-3-12(8-23-10)21-25-24-16(31-21)7-13-6-11(4-5-14(13)22)20-19(29)18(28)17(27)15(9-26)30-20/h2-6,8,15,17-20,26-29H,7,9H2,1H3/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-3-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-3-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-3-pyridinyl)-1,3,4-thiadiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46229315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).