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

C21H23NO5S2 — CID 71770819

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2cncs2)s1
InChIInChI=1S/C21H23NO5S2/c1-11-2-3-12(21-20(26)19(25)18(24)15(9-23)27-21)6-13(11)7-14-4-5-16(29-14)17-8-22-10-28-17/h2-6,8,10,15,18-21,23-26H,7,9H2,1H3/t15-,18-,19+,20-,21+/m1/s1
InChIKeyDTJHXUKKQNRZRA-GRARQNNCSA-N
MW433.55 g/mol
LogP2.29
Rot. Bonds5

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol (PubChem CID 71770819) has the molecular formula C21H23NO5S2 and a molecular weight of 433.55 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol
PubChem CID71770819
Molecular FormulaC21H23NO5S2
Molecular Weight433.55 g/mol
Exact Mass433.10
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2cncs2)s1
InChIInChI=1S/C21H23NO5S2/c1-11-2-3-12(21-20(26)19(25)18(24)15(9-23)27-21)6-13(11)7-14-4-5-16(29-14)17-8-22-10-28-17/h2-6,8,10,15,18-21,23-26H,7,9H2,1H3/t15-,18-,19+,20-,21+/m1/s1
InChIKeyDTJHXUKKQNRZRA-GRARQNNCSA-N
XLogP2.29
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]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 (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol (CID 71770819) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol is Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(-c2cncs2)s1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is DTJHXUKKQNRZRA-GRARQNNCSA-N. The full InChI is InChI=1S/C21H23NO5S2/c1-11-2-3-12(21-20(26)19(25)18(24)15(9-23)27-21)6-13(11)7-14-4-5-16(29-14)17-8-22-10-28-17/h2-6,8,10,15,18-21,23-26H,7,9H2,1H3/t15-,18-,19+,20-,21+/m1/s1.
What are the key properties of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 433.55 g/mol, XLogP of 2.29, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[5-(1,3-thiazol-5-yl)thiophen-2-yl]methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 71770819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).