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

C18H24NNaO7S — CID 86272907

IUPACsodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCOCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.[Na+]
InChIInChI=1S/C18H25NO7S.Na/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2;/h3-5,20H,6-12H2,1-2H3,(H,21,22);/q;+1/p-1/t18-;/m1./s1
InChIKeyZERSTLQLKLYECV-GMUIIQOCSA-M
MW421.45 g/mol
LogP-2.54
Rot. Bonds12

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

sodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 86272907) has the molecular formula C18H24NNaO7S and a molecular weight of 421.45 g/mol. Its IUPAC name is sodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namesodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
PubChem CID86272907
Molecular FormulaC18H24NNaO7S
Molecular Weight421.45 g/mol
Exact Mass421.12
IUPAC Namesodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCOCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.[Na+]
InChIInChI=1S/C18H25NO7S.Na/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2;/h3-5,20H,6-12H2,1-2H3,(H,21,22);/q;+1/p-1/t18-;/m1./s1
InChIKeyZERSTLQLKLYECV-GMUIIQOCSA-M
XLogP-2.54
TPSA109.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 5-2.54
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 sodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of sodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (CID 86272907) is sodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for sodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for sodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.[Na+].
What is the InChIKey of sodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is ZERSTLQLKLYECV-GMUIIQOCSA-M. The full InChI is InChI=1S/C18H25NO7S.Na/c1-18(17(21)22)12-27-16(19-18)13-4-3-5-14(15(13)20)26-11-10-25-9-8-24-7-6-23-2;/h3-5,20H,6-12H2,1-2H3,(H,21,22);/q;+1/p-1/t18-;/m1./s1.
What are the key properties of sodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
sodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 421.45 g/mol, XLogP of -2.54, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 86272907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).