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

C21H25NO5S2 — CID 54770401

IUPAC(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-4H-1,3-thiazol-5-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1CC1(c2ccsc2)CN=CS1
InChIInChI=1S/C21H25NO5S2/c1-12-2-3-13(20-19(26)18(25)17(24)16(8-23)27-20)6-14(12)7-21(10-22-11-29-21)15-4-5-28-9-15/h2-6,9,11,16-20,23-26H,7-8,10H2,1H3/t16-,17-,18+,19-,20+,21?/m1/s1
InChIKeyLHAYLAGWRHYDIN-IPEKBPMVSA-N
MW435.57 g/mol
LogP1.78
Rot. Bonds5

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

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-4H-1,3-thiazol-5-yl)methyl]phenyl]oxane-3,4,5-triol (PubChem CID 54770401) has the molecular formula C21H25NO5S2 and a molecular weight of 435.57 g/mol. Its IUPAC name is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-4H-1,3-thiazol-5-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-4H-1,3-thiazol-5-yl)methyl]phenyl]oxane-3,4,5-triol
PubChem CID54770401
Molecular FormulaC21H25NO5S2
Molecular Weight435.57 g/mol
Exact Mass435.12
IUPAC Name(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-4H-1,3-thiazol-5-yl)methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1CC1(c2ccsc2)CN=CS1
InChIInChI=1S/C21H25NO5S2/c1-12-2-3-13(20-19(26)18(25)17(24)16(8-23)27-20)6-14(12)7-21(10-22-11-29-21)15-4-5-28-9-15/h2-6,9,11,16-20,23-26H,7-8,10H2,1H3/t16-,17-,18+,19-,20+,21?/m1/s1
InChIKeyLHAYLAGWRHYDIN-IPEKBPMVSA-N
XLogP1.78
TPSA102.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.57
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-thiophen-3-yloxane-3,4,5-triol
CID 102451889
(2S,3R,4R,5S,6R)-2-[3-[[4-(1-hydroxycyclobutyl)phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67579450
(2S,3R,4R,5S,6R)-2-[3-[3-bicyclo[4.2.0]octa-1(6),2,4-trienyl(dideuterio)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285726
(2S,3R,4R,5S,6R)-2-[3-[(8,8-dideuterio-3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153285745
2-(hydroxymethyl)-6-(3-methylphenyl)oxane-3,4,5-triol
CID 123471125
(2S,3R,4R,5S,6R)-2-[3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;carbonyl difluoride
CID 157414922
(3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 155176682
(2S,3R,4R,5S,6R)-2-[3-[[5-(6-fluoro-2-pyridinyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 11201648
(2S,3R,4R,5S,6R)-2-[3-[[2-(furan-2-yl)-1,3-thiazol-5-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67995424
(2S,3R,4R,5S,6R)-2-[3-(1-adamantylmethyl)-4-chlorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 58596991
(2S,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66576978
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-4H-1,3-thiazol-5-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-4H-1,3-thiazol-5-yl)methyl]phenyl]oxane-3,4,5-triol (CID 54770401) is (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-4H-1,3-thiazol-5-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-4H-1,3-thiazol-5-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-4H-1,3-thiazol-5-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)cc1CC1(c2ccsc2)CN=CS1.
What is the InChIKey of (2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-4H-1,3-thiazol-5-yl)methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is LHAYLAGWRHYDIN-IPEKBPMVSA-N. The full InChI is InChI=1S/C21H25NO5S2/c1-12-2-3-13(20-19(26)18(25)17(24)16(8-23)27-20)6-14(12)7-21(10-22-11-29-21)15-4-5-28-9-15/h2-6,9,11,16-20,23-26H,7-8,10H2,1H3/t16-,17-,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-4H-1,3-thiazol-5-yl)methyl]phenyl]oxane-3,4,5-triol?
(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[(5-thiophen-3-yl-4H-1,3-thiazol-5-yl)methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 435.57 g/mol, XLogP of 1.78, 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-4H-1,3-thiazol-5-yl)methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 54770401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).