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

C20H29NO7S — CID 135510006

IUPACethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)CSC(c2ccc(OCCOCCOCCOC)cc2O)=N1
InChIInChI=1S/C20H29NO7S/c1-4-27-19(23)20(2)14-29-18(21-20)16-6-5-15(13-17(16)22)28-12-11-26-10-9-25-8-7-24-3/h5-6,13,22H,4,7-12,14H2,1-3H3/t20-/m1/s1
InChIKeyRRRMPXKFAMEFNO-HXUWFJFHSA-N
MW427.52 g/mol
LogP2.27
Rot. Bonds13

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

ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 135510006) has the molecular formula C20H29NO7S and a molecular weight of 427.52 g/mol. Its IUPAC name is ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
PubChem CID135510006
Molecular FormulaC20H29NO7S
Molecular Weight427.52 g/mol
Exact Mass427.17
IUPAC Nameethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)[C@@]1(C)CSC(c2ccc(OCCOCCOCCOC)cc2O)=N1
InChIInChI=1S/C20H29NO7S/c1-4-27-19(23)20(2)14-29-18(21-20)16-6-5-15(13-17(16)22)28-12-11-26-10-9-25-8-7-24-3/h5-6,13,22H,4,7-12,14H2,1-3H3/t20-/m1/s1
InChIKeyRRRMPXKFAMEFNO-HXUWFJFHSA-N
XLogP2.27
TPSA95.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (CID 135510006) is ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is CCOC(=O)[C@@]1(C)CSC(c2ccc(OCCOCCOCCOC)cc2O)=N1.
What is the InChIKey of ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is RRRMPXKFAMEFNO-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H29NO7S/c1-4-27-19(23)20(2)14-29-18(21-20)16-6-5-15(13-17(16)22)28-12-11-26-10-9-25-8-7-24-3/h5-6,13,22H,4,7-12,14H2,1-3H3/t20-/m1/s1.
What are the key properties of ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 427.52 g/mol, XLogP of 2.27, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-2-[2-hydroxy-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135510006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).