ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

C18H25NO6S — CID 135923187

IUPACethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)CSC(c2ccc(OCCOCCOC)cc2O)=N1
InChIInChI=1S/C18H25NO6S/c1-4-24-17(21)18(2)12-26-16(19-18)14-6-5-13(11-15(14)20)25-10-9-23-8-7-22-3/h5-6,11,20H,4,7-10,12H2,1-3H3/t18-/m1/s1
InChIKeyCWSQBHXIYLLJCI-GOSISDBHSA-N
MW383.47 g/mol
LogP2.25
Rot. Bonds10

About ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate

ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 135923187) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
PubChem CID135923187
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Nameethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)CSC(c2ccc(OCCOCCOC)cc2O)=N1
InChIInChI=1S/C18H25NO6S/c1-4-24-17(21)18(2)12-26-16(19-18)14-6-5-13(11-15(14)20)25-10-9-23-8-7-22-3/h5-6,11,20H,4,7-10,12H2,1-3H3/t18-/m1/s1
InChIKeyCWSQBHXIYLLJCI-GOSISDBHSA-N
XLogP2.25
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Deferitazole
CID 135565672
Deferitrin
CID 135413558
Sp-420
CID 135511704
(4S)-2-(2-hydroxy-4-methoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 135409259
(S)-4,5-dihydro-2-[2-hydroxy-4-(3,6,9-trioxadecyloxy)phenyl]-4-methyl-4-thiazolecarboxylic acid
CID 135530101
ethyl (4S)-2-[4-[4-[3-(3-aminopropylamino)propylamino]butoxy]-2-hydroxyphenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135507528
sodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135923190
(4S)-2-(2-hydroxy-4-methoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135406890
(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4-methyl-5H-1,3-thiazole-4-carboxylic acid
CID 135428665
(4S)-2-(2-hydroxy-3,4-dimethoxyphenyl)-4,5-dihydro-1,3-thiazole-4-carboxylic acid
CID 135428672
ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135510006
sodium (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
CID 135960750

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (CID 135923187) is ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is CCOC(=O)[C@@]1(C)CSC(c2ccc(OCCOCCOC)cc2O)=N1.
What is the InChIKey of ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is CWSQBHXIYLLJCI-GOSISDBHSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-4-24-17(21)18(2)12-26-16(19-18)14-6-5-13(11-15(14)20)25-10-9-23-8-7-22-3/h5-6,11,20H,4,7-10,12H2,1-3H3/t18-/m1/s1.
What are the key properties of ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 383.47 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-[2-hydroxy-4-[2-(2-methoxyethoxy)ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135923187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).