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

About 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

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 (PubChem CID 144849533) has the molecular formula C23H33NO11S and a molecular weight of 531.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	144849533
Molecular Formula	C23H33NO11S
Molecular Weight	531.58 g/mol
Exact Mass	531.18
IUPAC Name	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
SMILES	CCOC(=O)[C@@]1(C)CSC(c2ccc(OCCOCCO[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cc2O)=N1
InChI	InChI=1S/C23H33NO11S/c1-3-32-22(30)23(2)12-36-20(24-23)14-5-4-13(10-15(14)26)33-8-6-31-7-9-34-21-19(29)18(28)17(27)16(11-25)35-21/h4-5,10,16-19,21,25-29H,3,6-9,11-12H2,1-2H3/t16?,17-,18?,19?,21-,23-/m1/s1
InChIKey	UKXGPCCYLKRFHC-DNYFZZCBSA-N
XLogP	-0.58
TPSA	176.73 Å²
H-Bond Donors	5
H-Bond Acceptors	13
Rotatable Bonds	12
Heavy Atoms	36
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.58
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)[C@@]1(C)CSC(c2ccc(OCCOCCO[C@@H]3OC(CO)[C@@H](O)C(O)C3O)cc2O)=N1.

What is the InChIKey of 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?

The InChIKey is UKXGPCCYLKRFHC-DNYFZZCBSA-N. The full InChI is InChI=1S/C23H33NO11S/c1-3-32-22(30)23(2)12-36-20(24-23)14-5-4-13(10-15(14)26)33-8-6-31-7-9-34-21-19(29)18(28)17(27)16(11-25)35-21/h4-5,10,16-19,21,25-29H,3,6-9,11-12H2,1-2H3/t16?,17-,18?,19?,21-,23-/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 531.58 g/mol, XLogP of -0.58, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 144849533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).