5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid

C11H11NO5S2 — CID 104517925

IUPAC5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
SMILESCC(c1oc(-c2cccs2)nc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H11NO5S2/c1-6(19(2,15)16)9-8(11(13)14)12-10(17-9)7-4-3-5-18-7/h3-6H,1-2H3,(H,13,14)
InChIKeyMOAAYAIMJVSDKA-UHFFFAOYSA-N
MW301.35 g/mol
LogP2.21
Rot. Bonds4

About 5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid

5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid (PubChem CID 104517925) has the molecular formula C11H11NO5S2 and a molecular weight of 301.35 g/mol. Its IUPAC name is 5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid.

Molecular Properties

Compound Name5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
PubChem CID104517925
Molecular FormulaC11H11NO5S2
Molecular Weight301.35 g/mol
Exact Mass301.01
IUPAC Name5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
SMILESCC(c1oc(-c2cccs2)nc1C(=O)O)S(C)(=O)=O
InChIInChI=1S/C11H11NO5S2/c1-6(19(2,15)16)9-8(11(13)14)12-10(17-9)7-4-3-5-18-7/h3-6H,1-2H3,(H,13,14)
InChIKeyMOAAYAIMJVSDKA-UHFFFAOYSA-N
XLogP2.21
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1-methylsulfonylethyl)-2-phenyl-1,3-oxazole-4-carboxylic acid
CID 104517924
5-(3,4-dimethylphenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 28547704
5-(3,5-dichlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 29271509
5-(2-chloro-3-fluorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 81454327
2-methyl-5-thiophen-2-yl-1,3-thiazole-4-carboxylic acid
CID 53271804
1-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethanol
CID 69240115
5-(2-ethyl-5-methylpyrazol-3-yl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 66128674
3-methyl-2-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylamino]butanoic acid
CID 43468711
5-(4-bromo-3-chlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 81290019
(2R)-2-[(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)methoxy]propanoic acid
CID 104875390
N-(3,5-dimethyl-1-propan-2-ylpyrazol-4-yl)-5-methyl-2-thiophen-2-yl-1,3-oxazole-4-carboxamide
CID 71938325
2-methyl-3-[(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)methylsulfanyl]propanoic acid
CID 64916269

Frequently Asked Questions

What is the IUPAC name of 5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid?
The IUPAC name of 5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid (CID 104517925) is 5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid.
What is the SMILES notation for 5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid?
The canonical SMILES for 5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid is CC(c1oc(-c2cccs2)nc1C(=O)O)S(C)(=O)=O.
What is the InChIKey of 5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid?
The InChIKey is MOAAYAIMJVSDKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO5S2/c1-6(19(2,15)16)9-8(11(13)14)12-10(17-9)7-4-3-5-18-7/h3-6H,1-2H3,(H,13,14).
What are the key properties of 5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid?
5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid has a molecular weight of 301.35 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methylsulfonylethyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid is sourced from PubChem (CID 104517925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).