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

C20H20ClN3O5S — CID 46229295

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccccn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClN3O5S/c21-12-5-4-10(19-18(28)17(27)16(26)14(9-25)29-19)7-11(12)8-15-23-24-20(30-15)13-3-1-2-6-22-13/h1-7,14,16-19,25-28H,8-9H2/t14-,16-,17+,18-,19+/m1/s1
InChIKeyCQCPCQSVBVILAS-FTWQHDNSSA-N
MW449.92 g/mol
LogP1.36
Rot. Bonds5

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-2-yl-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-pyridin-2-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 46229295) has the molecular formula C20H20ClN3O5S and a molecular weight of 449.92 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-2-yl-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-pyridin-2-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID46229295
Molecular FormulaC20H20ClN3O5S
Molecular Weight449.92 g/mol
Exact Mass449.08
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccccn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H20ClN3O5S/c21-12-5-4-10(19-18(28)17(27)16(26)14(9-25)29-19)7-11(12)8-15-23-24-20(30-15)13-3-1-2-6-22-13/h1-7,14,16-19,25-28H,8-9H2/t14-,16-,17+,18-,19+/m1/s1
InChIKeyCQCPCQSVBVILAS-FTWQHDNSSA-N
XLogP1.36
TPSA128.82 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.92
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 46229295) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-2-yl-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-pyridin-2-yl-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-pyridin-2-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3nnc(-c4ccccn4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-2-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is CQCPCQSVBVILAS-FTWQHDNSSA-N. The full InChI is InChI=1S/C20H20ClN3O5S/c21-12-5-4-10(19-18(28)17(27)16(26)14(9-25)29-19)7-11(12)8-15-23-24-20(30-15)13-3-1-2-6-22-13/h1-7,14,16-19,25-28H,8-9H2/t14-,16-,17+,18-,19+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[(5-pyridin-2-yl-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-pyridin-2-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 449.92 g/mol, XLogP of 1.36, 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-pyridin-2-yl-1,3,4-thiadiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 46229295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).