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

C20H28NNaO8S — CID 135923190

IUPACsodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCOCCOCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)[O-])CS2)c(O)c1.[Na+]
InChIInChI=1S/C20H29NO8S.Na/c1-20(19(23)24)14-30-18(21-20)16-4-3-15(13-17(16)22)29-12-11-28-10-9-27-8-7-26-6-5-25-2;/h3-4,13,22H,5-12,14H2,1-2H3,(H,23,24);/q;+1/p-1/t20-;/m1./s1
InChIKeyMNTCISZCVIVPDQ-VEIFNGETSA-M
MW465.50 g/mol
LogP-2.53
Rot. Bonds15

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

sodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate (PubChem CID 135923190) has the molecular formula C20H28NNaO8S and a molecular weight of 465.50 g/mol. Its IUPAC name is sodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namesodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
PubChem CID135923190
Molecular FormulaC20H28NNaO8S
Molecular Weight465.50 g/mol
Exact Mass465.14
IUPAC Namesodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate
SMILESCOCCOCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)[O-])CS2)c(O)c1.[Na+]
InChIInChI=1S/C20H29NO8S.Na/c1-20(19(23)24)14-30-18(21-20)16-4-3-15(13-17(16)22)29-12-11-28-10-9-27-8-7-26-6-5-25-2;/h3-4,13,22H,5-12,14H2,1-2H3,(H,23,24);/q;+1/p-1/t20-;/m1./s1
InChIKeyMNTCISZCVIVPDQ-VEIFNGETSA-M
XLogP-2.53
TPSA118.87 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 5-2.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The IUPAC name of 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) is sodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate.
What is the SMILES notation for sodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The canonical SMILES for sodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is COCCOCCOCCOCCOc1ccc(C2=N[C@@](C)(C(=O)[O-])CS2)c(O)c1.[Na+].
What is the InChIKey of sodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
The InChIKey is MNTCISZCVIVPDQ-VEIFNGETSA-M. The full InChI is InChI=1S/C20H29NO8S.Na/c1-20(19(23)24)14-30-18(21-20)16-4-3-15(13-17(16)22)29-12-11-28-10-9-27-8-7-26-6-5-25-2;/h3-4,13,22H,5-12,14H2,1-2H3,(H,23,24);/q;+1/p-1/t20-;/m1./s1.
What are the key properties of sodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate?
sodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate has a molecular weight of 465.50 g/mol, XLogP of -2.53, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for sodium (4S)-2-[2-hydroxy-4-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 135923190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).