sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid

C20H24NNaO4S — CID 173222633

IUPACsodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
SMILESCc1ccc(-c2nc(CCOCC#CCSC(C)C(=O)O)c(C)o2)cc1.[H-].[Na+]
InChIInChI=1S/C20H23NO4S.Na.H/c1-14-6-8-17(9-7-14)19-21-18(15(2)25-19)10-12-24-11-4-5-13-26-16(3)20(22)23;;/h6-9,16H,10-13H2,1-3H3,(H,22,23);;/q;+1;-1
InChIKeyJLDWKMAFPBVMMZ-UHFFFAOYSA-N
MW397.47 g/mol
LogP0.84
Rot. Bonds8

About sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid

sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid (PubChem CID 173222633) has the molecular formula C20H24NNaO4S and a molecular weight of 397.47 g/mol. Its IUPAC name is sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid.

Molecular Properties

Compound Namesodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
PubChem CID173222633
Molecular FormulaC20H24NNaO4S
Molecular Weight397.47 g/mol
Exact Mass397.13
IUPAC Namesodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
SMILESCc1ccc(-c2nc(CCOCC#CCSC(C)C(=O)O)c(C)o2)cc1.[H-].[Na+]
InChIInChI=1S/C20H23NO4S.Na.H/c1-14-6-8-17(9-7-14)19-21-18(15(2)25-19)10-12-24-11-4-5-13-26-16(3)20(22)23;;/h6-9,16H,10-13H2,1-3H3,(H,22,23);;/q;+1;-1
InChIKeyJLDWKMAFPBVMMZ-UHFFFAOYSA-N
XLogP0.84
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
CID 69423292
2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol
CID 91138748
7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid
CID 18760357
N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]acetamide
CID 110415002
sodium;hydride;2-[5-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]pentylsulfanyl]acetic acid
CID 173167574
2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
CID 59900655
4-methyl-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfanyl]hexan-2-one
CID 149406146
2-(1,3-benzodioxol-5-yl)-5-methyl-4-[2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-ynoxy]ethyl]-1,3-oxazole
CID 18760366
[2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]acetyl]azanide;rubidium(1+)
CID 145086257
3-[2-(4-fluorophenyl)-5-methyl-1,3-oxazol-4-yl]propanoic acid
CID 82131267
2-[(4-methylphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]acetic acid
CID 59059073
3-amino-2-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy](1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl]methyl]-3-oxopropanoic acid
CID 10862268

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid?
The IUPAC name of sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid (CID 173222633) is sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid.
What is the SMILES notation for sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid?
The canonical SMILES for sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid is Cc1ccc(-c2nc(CCOCC#CCSC(C)C(=O)O)c(C)o2)cc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid?
The InChIKey is JLDWKMAFPBVMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4S.Na.H/c1-14-6-8-17(9-7-14)19-21-18(15(2)25-19)10-12-24-11-4-5-13-26-16(3)20(22)23;;/h6-9,16H,10-13H2,1-3H3,(H,22,23);;/q;+1;-1.
What are the key properties of sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid?
sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid has a molecular weight of 397.47 g/mol, XLogP of 0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid is sourced from PubChem (CID 173222633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).