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

C21H23NO5S2 — CID 53320044

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-1,3-thiazol-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)cc1Cc1ncc(-c2ccsc2)s1
InChIInChI=1S/C21H23NO5S2/c1-11-2-3-12(21-20(26)19(25)18(24)15(9-23)27-21)6-14(11)7-17-22-8-16(29-17)13-4-5-28-10-13/h2-6,8,10,15,18-21,23-26H,7,9H2,1H3/t15-,18-,19+,20-,21+/m1/s1
InChIKeyVPRBIMRNMNMIMA-GRARQNNCSA-N
MW433.55 g/mol
LogP2.29
Rot. Bonds5

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 53320044) 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-thiophen-3-yl-1,3-thiazol-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-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID53320044
Molecular FormulaC21H23NO5S2
Molecular Weight433.55 g/mol
Exact Mass433.10
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-1,3-thiazol-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)cc1Cc1ncc(-c2ccsc2)s1
InChIInChI=1S/C21H23NO5S2/c1-11-2-3-12(21-20(26)19(25)18(24)15(9-23)27-21)6-14(11)7-17-22-8-16(29-17)13-4-5-28-10-13/h2-6,8,10,15,18-21,23-26H,7,9H2,1H3/t15-,18-,19+,20-,21+/m1/s1
InChIKeyVPRBIMRNMNMIMA-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-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-1,3-thiazol-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-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol (CID 53320044) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-1,3-thiazol-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-thiophen-3-yl-1,3-thiazol-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-thiophen-3-yl-1,3-thiazol-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)cc1Cc1ncc(-c2ccsc2)s1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is VPRBIMRNMNMIMA-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)6-14(11)7-17-22-8-16(29-17)13-4-5-28-10-13/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-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-1,3-thiazol-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-thiophen-3-yl-1,3-thiazol-2-yl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 53320044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).