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

C21H22ClNO6S2 — CID 53328105

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-2-methoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H22ClNO6S2/c1-28-14-6-13(22)11(5-17-23-7-16(31-17)10-2-3-30-9-10)4-12(14)21-20(27)19(26)18(25)15(8-24)29-21/h2-4,6-7,9,15,18-21,24-27H,5,8H2,1H3/t15-,18-,19+,20-,21+/m1/s1
InChIKeyDUODGHDKDRTFFY-GRARQNNCSA-N
MW484.00 g/mol
LogP2.64
Rot. Bonds6

About (2S,3R,4R,5S,6R)-2-[4-chloro-2-methoxy-5-[(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-chloro-2-methoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 53328105) has the molecular formula C21H22ClNO6S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-2-methoxy-5-[(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-chloro-2-methoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID53328105
Molecular FormulaC21H22ClNO6S2
Molecular Weight484.00 g/mol
Exact Mass483.06
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-2-methoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCOc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C21H22ClNO6S2/c1-28-14-6-13(22)11(5-17-23-7-16(31-17)10-2-3-30-9-10)4-12(14)21-20(27)19(26)18(25)15(8-24)29-21/h2-4,6-7,9,15,18-21,24-27H,5,8H2,1H3/t15-,18-,19+,20-,21+/m1/s1
InChIKeyDUODGHDKDRTFFY-GRARQNNCSA-N
XLogP2.64
TPSA112.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 52.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-2-methoxy-5-[(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-chloro-2-methoxy-5-[(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-chloro-2-methoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 53328105) is (2S,3R,4R,5S,6R)-2-[4-chloro-2-methoxy-5-[(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-chloro-2-methoxy-5-[(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-chloro-2-methoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is COc1cc(Cl)c(Cc2ncc(-c3ccsc3)s2)cc1[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-2-methoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is DUODGHDKDRTFFY-GRARQNNCSA-N. The full InChI is InChI=1S/C21H22ClNO6S2/c1-28-14-6-13(22)11(5-17-23-7-16(31-17)10-2-3-30-9-10)4-12(14)21-20(27)19(26)18(25)15(8-24)29-21/h2-4,6-7,9,15,18-21,24-27H,5,8H2,1H3/t15-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-2-methoxy-5-[(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-chloro-2-methoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 484.00 g/mol, XLogP of 2.64, 6 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-2-methoxy-5-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 53328105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).