ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

C22H37NO8S — CID 145161212

IUPACethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC.CC.CC[C@@H]1OC(CO)C(O)C(O)C1O.O=C(O)C1CSC(c2ccccc2O)=N1
InChIInChI=1S/C10H9NO3S.C8H16O5.2C2H6/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14;1-2-4-6(10)8(12)7(11)5(3-9)13-4;2*1-2/h1-4,7,12H,5H2,(H,13,14);4-12H,2-3H2,1H3;2*1-2H3/t;4-,5?,6?,7?,8?;;/m.0../s1
InChIKeyCMEWPHHYJIWWQQ-GPGJBTPASA-N
MW475.60 g/mol
LogP1.63
Rot. Bonds4

About ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid

ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (PubChem CID 145161212) has the molecular formula C22H37NO8S and a molecular weight of 475.60 g/mol. Its IUPAC name is ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Nameethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
PubChem CID145161212
Molecular FormulaC22H37NO8S
Molecular Weight475.60 g/mol
Exact Mass475.22
IUPAC Nameethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
SMILESCC.CC.CC[C@@H]1OC(CO)C(O)C(O)C1O.O=C(O)C1CSC(c2ccccc2O)=N1
InChIInChI=1S/C10H9NO3S.C8H16O5.2C2H6/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14;1-2-4-6(10)8(12)7(11)5(3-9)13-4;2*1-2/h1-4,7,12H,5H2,(H,13,14);4-12H,2-3H2,1H3;2*1-2H3/t;4-,5?,6?,7?,8?;;/m.0../s1
InChIKeyCMEWPHHYJIWWQQ-GPGJBTPASA-N
XLogP1.63
TPSA160.04 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 51.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,4R,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89053522
(2R,3S,4R,5S,6R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 131178866
(2R,5R)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 89021671
(4S)-2-[6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 14679564
(2S,3S,5R)-2-ethyl-5-(hydroxymethyl)oxolane-3,4-diol
CID 59615653
2-(5-fluoro-2-methylphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 171374375
(4S)-2-[6-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1,3-benzothiazol-2-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 44538936
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
(4S)-2-[2,4-dihydroxy-5-[3-(3-methoxypropoxy)propyl]phenyl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 142866364
(4S)-2-(1,3-dioxoinden-2-yl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 6946915
2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol;methanol;pentan-2-one
CID 90877908
benzene-1,2-diol;(2R,3R,4S,5R)-5-(hydroxymethyl)oxolane-2,3,4-triol
CID 118064590

Frequently Asked Questions

What is the IUPAC name of ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The IUPAC name of ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid (CID 145161212) is ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is CC.CC.CC[C@@H]1OC(CO)C(O)C(O)C1O.O=C(O)C1CSC(c2ccccc2O)=N1.
What is the InChIKey of ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
The InChIKey is CMEWPHHYJIWWQQ-GPGJBTPASA-N. The full InChI is InChI=1S/C10H9NO3S.C8H16O5.2C2H6/c12-8-4-2-1-3-6(8)9-11-7(5-15-9)10(13)14;1-2-4-6(10)8(12)7(11)5(3-9)13-4;2*1-2/h1-4,7,12H,5H2,(H,13,14);4-12H,2-3H2,1H3;2*1-2H3/t;4-,5?,6?,7?,8?;;/m.0../s1.
What are the key properties of ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid?
ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid has a molecular weight of 475.60 g/mol, XLogP of 1.63, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(2S)-2-ethyl-6-(hydroxymethyl)oxane-3,4,5-triol;2-(2-hydroxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 145161212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).