ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate

C20H31NO4S — CID 91439478

IUPACethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate
SMILESCC.CC.CC.Cc1oc(-c2ccccc2)nc1C#CCOS(C)(=O)=O
InChIInChI=1S/C14H13NO4S.3C2H6/c1-11-13(9-6-10-18-20(2,16)17)15-14(19-11)12-7-4-3-5-8-12;3*1-2/h3-5,7-8H,10H2,1-2H3;3*1-2H3
InChIKeyNIZQGDAICMDGKE-UHFFFAOYSA-N
MW381.54 g/mol
LogP5.06
Rot. Bonds3

About ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate

ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate (PubChem CID 91439478) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate.

Molecular Properties

Compound Nameethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate
PubChem CID91439478
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Nameethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate
SMILESCC.CC.CC.Cc1oc(-c2ccccc2)nc1C#CCOS(C)(=O)=O
InChIInChI=1S/C14H13NO4S.3C2H6/c1-11-13(9-6-10-18-20(2,16)17)15-14(19-11)12-7-4-3-5-8-12;3*1-2/h3-5,7-8H,10H2,1-2H3;3*1-2H3
InChIKeyNIZQGDAICMDGKE-UHFFFAOYSA-N
XLogP5.06
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;methanesulfonic acid;5-methyl-2-phenyl-1,3-oxazol-4-ol
CID 87970462
3-pyridin-2-ylprop-2-ynyl methanesulfonate
CID 87880685
3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl methanesulfonate
CID 87956133
(2R,5R)-5-[4-[3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 58697840
[3-ethoxy-3-[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]propyl] methanesulfonate
CID 87611836
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methanamine
CID 15616431
2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetaldehyde
CID 18984662
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 88938145
4-(3-methoxyhept-4-ynyl)-5-methyl-2-phenyl-1,3-oxazole
CID 142811813
CID 89174438
CID 89174438
2-[5-methyl-2-(4-phenylphenyl)-1,3-oxazol-4-yl]propyl 4-methylbenzenesulfonate
CID 87796805

Frequently Asked Questions

What is the IUPAC name of ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate?
The IUPAC name of ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate (CID 91439478) is ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate.
What is the SMILES notation for ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate?
The canonical SMILES for ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate is CC.CC.CC.Cc1oc(-c2ccccc2)nc1C#CCOS(C)(=O)=O.
What is the InChIKey of ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate?
The InChIKey is NIZQGDAICMDGKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4S.3C2H6/c1-11-13(9-6-10-18-20(2,16)17)15-14(19-11)12-7-4-3-5-8-12;3*1-2/h3-5,7-8H,10H2,1-2H3;3*1-2H3.
What are the key properties of ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate?
ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate has a molecular weight of 381.54 g/mol, XLogP of 5.06, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)prop-2-ynyl methanesulfonate is sourced from PubChem (CID 91439478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).