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

C20H20BrNO5S2 — CID 53320046

IUPAC(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ncc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H20BrNO5S2/c21-13-2-1-10(20-19(26)18(25)17(24)14(8-23)27-20)5-12(13)6-16-22-7-15(29-16)11-3-4-28-9-11/h1-5,7,9,14,17-20,23-26H,6,8H2/t14-,17-,18+,19-,20+/m1/s1
InChIKeyZHTGJGHEQNSWMH-QSWMPLQWSA-N
MW498.42 g/mol
LogP2.74
Rot. Bonds5

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

(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53320046) has the molecular formula C20H20BrNO5S2 and a molecular weight of 498.42 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(5-thiophen-3-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-bromo-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53320046
Molecular FormulaC20H20BrNO5S2
Molecular Weight498.42 g/mol
Exact Mass497.00
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESOC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ncc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C20H20BrNO5S2/c21-13-2-1-10(20-19(26)18(25)17(24)14(8-23)27-20)5-12(13)6-16-22-7-15(29-16)11-3-4-28-9-11/h1-5,7,9,14,17-20,23-26H,6,8H2/t14-,17-,18+,19-,20+/m1/s1
InChIKeyZHTGJGHEQNSWMH-QSWMPLQWSA-N
XLogP2.74
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.42
LogP ≤ 52.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(5-thiophen-3-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-bromo-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53320046) is (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(5-thiophen-3-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-bromo-3-[(5-thiophen-3-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-bromo-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is OC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ncc(-c4ccsc4)s3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is ZHTGJGHEQNSWMH-QSWMPLQWSA-N. The full InChI is InChI=1S/C20H20BrNO5S2/c21-13-2-1-10(20-19(26)18(25)17(24)14(8-23)27-20)5-12(13)6-16-22-7-15(29-16)11-3-4-28-9-11/h1-5,7,9,14,17-20,23-26H,6,8H2/t14-,17-,18+,19-,20+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-bromo-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 498.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-bromo-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53320046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).