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

C18H18ClN3O5S2 — CID 53317453

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4nncs4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H18ClN3O5S2/c19-10-2-1-8(17-16(26)15(25)14(24)11(6-23)27-17)3-9(10)4-13-20-5-12(29-13)18-22-21-7-28-18/h1-3,5,7,11,14-17,23-26H,4,6H2/t11-,14-,15+,16-,17+/m1/s1
InChIKeyVYAFXJBPXOETOY-UFRBAHOGSA-N
MW455.95 g/mol
LogP1.42
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53317453) has the molecular formula C18H18ClN3O5S2 and a molecular weight of 455.95 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-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-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53317453
Molecular FormulaC18H18ClN3O5S2
Molecular Weight455.95 g/mol
Exact Mass455.04
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4nncs4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C18H18ClN3O5S2/c19-10-2-1-8(17-16(26)15(25)14(24)11(6-23)27-17)3-9(10)4-13-20-5-12(29-13)18-22-21-7-28-18/h1-3,5,7,11,14-17,23-26H,4,6H2/t11-,14-,15+,16-,17+/m1/s1
InChIKeyVYAFXJBPXOETOY-UFRBAHOGSA-N
XLogP1.42
TPSA128.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.95
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-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-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-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-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53317453) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-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-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-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-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ncc(-c4nncs4)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-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is VYAFXJBPXOETOY-UFRBAHOGSA-N. The full InChI is InChI=1S/C18H18ClN3O5S2/c19-10-2-1-8(17-16(26)15(25)14(24)11(6-23)27-17)3-9(10)4-13-20-5-12(29-13)18-22-21-7-28-18/h1-3,5,7,11,14-17,23-26H,4,6H2/t11-,14-,15+,16-,17+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 455.95 g/mol, XLogP of 1.42, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[5-(1,3,4-thiadiazol-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53317453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).