(3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

C21H25NO5S — CID 155176682

IUPAC(3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(C2OC(CO)[C@@H](O)C(O)[C@H]2O)cc1Cc1nc2c(s1)CCC=C2
InChIInChI=1S/C21H25NO5S/c1-11-6-7-12(21-20(26)19(25)18(24)15(10-23)27-21)8-13(11)9-17-22-14-4-2-3-5-16(14)28-17/h2,4,6-8,15,18-21,23-26H,3,5,9-10H2,1H3/t15?,18-,19?,20-,21?/m1/s1
InChIKeyMJPISKIJSRSLAC-XKQOFVROSA-N
MW403.50 g/mol
LogP1.52
Rot. Bonds4

About (3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol

(3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (PubChem CID 155176682) has the molecular formula C21H25NO5S and a molecular weight of 403.50 g/mol. Its IUPAC name is (3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.

Molecular Properties

Compound Name(3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID155176682
Molecular FormulaC21H25NO5S
Molecular Weight403.50 g/mol
Exact Mass403.15
IUPAC Name(3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
SMILESCc1ccc(C2OC(CO)[C@@H](O)C(O)[C@H]2O)cc1Cc1nc2c(s1)CCC=C2
InChIInChI=1S/C21H25NO5S/c1-11-6-7-12(21-20(26)19(25)18(24)15(10-23)27-21)8-13(11)9-17-22-14-4-2-3-5-16(14)28-17/h2,4,6-8,15,18-21,23-26H,3,5,9-10H2,1H3/t15?,18-,19?,20-,21?/m1/s1
InChIKeyMJPISKIJSRSLAC-XKQOFVROSA-N
XLogP1.52
TPSA103.04 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 51.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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-[(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-[3-[[5-(4-fluorocyclohexa-1,3-dien-1-yl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123753339
(2S,3R,5R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 169435610
(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
(2S,3S,4S,5R,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 124604763
2-(hydroxymethyl)-6-[3-[[5-(4-iodophenyl)thiophen-2-yl]methyl]-4-methylphenyl]oxane-3,4,5-triol
CID 130316119
(2S,3R,5S)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 70971378
(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
2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 77158882
(2S,3R,4R,5S,6R)-2-[3-[(4-cyclohexyloxyphenyl)methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate
CID 143419862
(2S,3R,4R,5S,6R)-2-[3-[[4-(1-hydroxycyclobutyl)phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 67579450

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The IUPAC name of (3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol (CID 155176682) is (3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol.
What is the SMILES notation for (3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The canonical SMILES for (3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is Cc1ccc(C2OC(CO)[C@@H](O)C(O)[C@H]2O)cc1Cc1nc2c(s1)CCC=C2.
What is the InChIKey of (3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
The InChIKey is MJPISKIJSRSLAC-XKQOFVROSA-N. The full InChI is InChI=1S/C21H25NO5S/c1-11-6-7-12(21-20(26)19(25)18(24)15(10-23)27-21)8-13(11)9-17-22-14-4-2-3-5-16(14)28-17/h2,4,6-8,15,18-21,23-26H,3,5,9-10H2,1H3/t15?,18-,19?,20-,21?/m1/s1.
What are the key properties of (3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol?
(3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol has a molecular weight of 403.50 g/mol, XLogP of 1.52, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-2-[3-(6,7-dihydro-1,3-benzothiazol-2-ylmethyl)-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol is sourced from PubChem (CID 155176682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).