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

C36H48N2Na2O14S2 — CID 140670128

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

disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate) (PubChem CID 140670128) has the molecular formula C36H48N2Na2O14S2 and a molecular weight of 842.89 g/mol. Its IUPAC name is disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate).

Molecular Properties

• Compound Name: disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate)
• PubChem CID: 140670128
• Molecular Formula: C36H48N2Na2O14S2
• Molecular Weight: 842.89 g/mol
• Exact Mass: 842.23
• IUPAC Name: disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate)
• SMILES: COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.[Na+].[Na+]
• InChI: InChI=1S/2C18H25NO7S.2Na/c2*1-18(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;;/h2*3-5,20H,6-12H2,1-2H3,(H,21,22);;/q;;2*+1/p-2/t2*18-;;/m11../s1
• InChIKey: JKLWQWSGOCRDPX-WDOUSAMNSA-L
• XLogP: -5.09
• TPSA: 219.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.89
LogP ≤ 5	-5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate)?

The IUPAC name of disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate) (CID 140670128) is disodium bis((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 disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate)?

The canonical SMILES for disodium bis((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.COCCOCCOCCOc1cccc(C2=N[C@@](C)(C(=O)[O-])CS2)c1O.[Na+].[Na+].

What is the InChIKey of disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate)?

The InChIKey is JKLWQWSGOCRDPX-WDOUSAMNSA-L. The full InChI is InChI=1S/2C18H25NO7S.2Na/c2*1-18(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;;/h2*3-5,20H,6-12H2,1-2H3,(H,21,22);;/q;;2*+1/p-2/t2*18-;;/m11../s1.

What are the key properties of disodium bis((4S)-2-[2-hydroxy-3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4-methyl-5H-1,3-thiazole-4-carboxylate)?

disodium bis((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 842.89 g/mol, XLogP of -5.09, 24 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for disodium bis((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 140670128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).