2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol

C19H23NO6S — CID 91138748

IUPAC2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol
SMILESCc1ccc(-c2nc(CCOCC#CCS(=O)(=O)CC(O)O)c(C)o2)cc1
InChIInChI=1S/C19H23NO6S/c1-14-5-7-16(8-6-14)19-20-17(15(2)26-19)9-11-25-10-3-4-12-27(23,24)13-18(21)22/h5-8,18,21-22H,9-13H2,1-2H3
InChIKeyFWWFSIXKHRZJKM-UHFFFAOYSA-N
MW393.46 g/mol
LogP1.25
Rot. Bonds8

About 2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol

2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol (PubChem CID 91138748) has the molecular formula C19H23NO6S and a molecular weight of 393.46 g/mol. Its IUPAC name is 2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol.

Molecular Properties

Compound Name2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol
PubChem CID91138748
Molecular FormulaC19H23NO6S
Molecular Weight393.46 g/mol
Exact Mass393.12
IUPAC Name2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol
SMILESCc1ccc(-c2nc(CCOCC#CCS(=O)(=O)CC(O)O)c(C)o2)cc1
InChIInChI=1S/C19H23NO6S/c1-14-5-7-16(8-6-14)19-20-17(15(2)26-19)9-11-25-10-3-4-12-27(23,24)13-18(21)22/h5-8,18,21-22H,9-13H2,1-2H3
InChIKeyFWWFSIXKHRZJKM-UHFFFAOYSA-N
XLogP1.25
TPSA109.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

sodium;hydride;2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
CID 173222633
(2S)-2-[4-[2-[5-methyl-2-(4-propylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfanyl]propanoic acid
CID 69423292
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
7-[2-[2-(1,3-benzodioxol-5-yl)-5-methyl-1,3-oxazol-4-yl]ethoxy]hept-5-ynoic acid
CID 18760357
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
CID 89174438
CID 89174438
N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]acetamide
CID 110415002
2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]-N-(3-propan-2-yloxypropyl)acetamide
CID 20860662
2-methyl-2-[4-[2-[5-methyl-2-[4-(4-methylphenyl)phenyl]-1,3-oxazol-4-yl]ethoxy]phenoxy]propanoic acid
CID 59900655
ethane;4-ethyl-5-methyl-2-(4-methylphenyl)-1,3-oxazole
CID 142936013
[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methanamine
CID 46344053
N-(3-methylbutyl)-2-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfonyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol?
The IUPAC name of 2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol (CID 91138748) is 2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol.
What is the SMILES notation for 2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol?
The canonical SMILES for 2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol is Cc1ccc(-c2nc(CCOCC#CCS(=O)(=O)CC(O)O)c(C)o2)cc1.
What is the InChIKey of 2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol?
The InChIKey is FWWFSIXKHRZJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO6S/c1-14-5-7-16(8-6-14)19-20-17(15(2)26-19)9-11-25-10-3-4-12-27(23,24)13-18(21)22/h5-8,18,21-22H,9-13H2,1-2H3.
What are the key properties of 2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol?
2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol has a molecular weight of 393.46 g/mol, XLogP of 1.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethoxy]but-2-ynylsulfonyl]ethane-1,1-diol is sourced from PubChem (CID 91138748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).