(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

C22H31N2O12S- — CID 140882540

IUPAC(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESC[C@]1(C(=O)[O-])CSC(c2ncc(OCCOCCOCCO[C@H]3OC(CO)[C@H](O)C(O)[C@H]3O)cc2O)=N1
InChIInChI=1S/C22H32N2O12S/c1-22(21(30)31)11-37-19(24-22)15-13(26)8-12(9-23-15)34-6-4-32-2-3-33-5-7-35-20-18(29)17(28)16(27)14(10-25)36-20/h8-9,14,16-18,20,25-29H,2-7,10-11H2,1H3,(H,30,31)/p-1/t14?,16-,17?,18+,20-,22+/m0/s1
InChIKeyMUPQJWIOCCYOMF-OTLVBFFMSA-M
MW547.56 g/mol
LogP-2.98
Rot. Bonds14

About (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 140882540) has the molecular formula C22H31N2O12S- and a molecular weight of 547.56 g/mol. Its IUPAC name is (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
PubChem CID140882540
Molecular FormulaC22H31N2O12S-
Molecular Weight547.56 g/mol
Exact Mass547.16
IUPAC Name(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESC[C@]1(C(=O)[O-])CSC(c2ncc(OCCOCCOCCO[C@H]3OC(CO)[C@H](O)C(O)[C@H]3O)cc2O)=N1
InChIInChI=1S/C22H32N2O12S/c1-22(21(30)31)11-37-19(24-22)15-13(26)8-12(9-23-15)34-6-4-32-2-3-33-5-7-35-20-18(29)17(28)16(27)14(10-25)36-20/h8-9,14,16-18,20,25-29H,2-7,10-11H2,1H3,(H,30,31)/p-1/t14?,16-,17?,18+,20-,22+/m0/s1
InChIKeyMUPQJWIOCCYOMF-OTLVBFFMSA-M
XLogP-2.98
TPSA212.68 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 5-2.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,4R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 145161196
(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 144849595
(4S)-2-[2-hydroxy-4-[2-[2-[2-[(2R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 144849526
ethyl (4S)-2-[2-hydroxy-4-[2-[2-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 144849533
[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137156291
ethyl 2-[3-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 137128608
(4S)-2-[3-hydroxy-4-(2-propoxyethoxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate;methane
CID 158754110
methyl 2-[3-hydroxy-5-[2-(2-methoxyethoxy)ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-oxazole-4-carboxylate
CID 136951557
[2-hydroxy-4-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]phenyl]-phenylmethanone
CID 139640223
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[2-(2,4,6-trihydroxyphenyl)ethoxy]oxane-3,4,5-triol
CID 156548372
2-[3-hydroxy-5-(2-methylpentan-2-yloxy)-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 137119317
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-(2-propoxyethoxy)oxane-3,4,5-triol
CID 118887899

Frequently Asked Questions

What is the IUPAC name of (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (CID 140882540) is (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is C[C@]1(C(=O)[O-])CSC(c2ncc(OCCOCCOCCO[C@H]3OC(CO)[C@H](O)C(O)[C@H]3O)cc2O)=N1.
What is the InChIKey of (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is MUPQJWIOCCYOMF-OTLVBFFMSA-M. The full InChI is InChI=1S/C22H32N2O12S/c1-22(21(30)31)11-37-19(24-22)15-13(26)8-12(9-23-15)34-6-4-32-2-3-33-5-7-35-20-18(29)17(28)16(27)14(10-25)36-20/h8-9,14,16-18,20,25-29H,2-7,10-11H2,1H3,(H,30,31)/p-1/t14?,16-,17?,18+,20-,22+/m0/s1.
What are the key properties of (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
(4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 547.56 g/mol, XLogP of -2.98, 14 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2-[3-hydroxy-5-[2-[2-[2-[(2S,3R,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethoxy]ethoxy]-2-pyridinyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 140882540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).