2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate

C23H23NO6S3 — CID 58608006

IUPAC2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate
SMILESCC(=O)CSSCCOC(=O)CS(=O)(=O)c1ccc(-c2noc(C)c2-c2ccccc2)cc1
InChIInChI=1S/C23H23NO6S3/c1-16(25)14-32-31-13-12-29-21(26)15-33(27,28)20-10-8-19(9-11-20)23-22(17(2)30-24-23)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3
InChIKeySGNRVLRQRSMPMA-UHFFFAOYSA-N
MW505.64 g/mol
LogP4.60
Rot. Bonds11

About 2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate

2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate (PubChem CID 58608006) has the molecular formula C23H23NO6S3 and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate.

Molecular Properties

Compound Name2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate
PubChem CID58608006
Molecular FormulaC23H23NO6S3
Molecular Weight505.64 g/mol
Exact Mass505.07
IUPAC Name2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate
SMILESCC(=O)CSSCCOC(=O)CS(=O)(=O)c1ccc(-c2noc(C)c2-c2ccccc2)cc1
InChIInChI=1S/C23H23NO6S3/c1-16(25)14-32-31-13-12-29-21(26)15-33(27,28)20-10-8-19(9-11-20)23-22(17(2)30-24-23)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3
InChIKeySGNRVLRQRSMPMA-UHFFFAOYSA-N
XLogP4.60
TPSA103.54 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(1E)-1-[2-(2-acetyloxyethyldisulfanyl)ethoxy]-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylmethanimidate
CID 143197263
2-(2-nitrooxyethyldisulfanyl)ethyl N-amino-N-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamate
CID 89391120
methyl 4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonate
CID 91810729
4-(5-(113C)methyl-3-phenyl-(513C,215N)1,2-oxazol-4-yl)benzenesulfonamide
CID 46783221
2-methyl-4-[2-[2-[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylcarbamoyloxy]ethyldisulfanyl]ethylamino]-4-oxobutanoic acid
CID 58608030
methane;4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)benzenesulfonamide
CID 160931998
sodium 3-methoxypropanoyl-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylazanide
CID 161320149
2-[2-[[[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylamino]methoxy]ethyldisulfanyl]ethyl N-[4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]phenyl]sulfonylcarbamate
CID 58705943
4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)benzoic acid
CID 58833412
N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylbutanamide
CID 10501495
2-ethoxy-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylacetamide
CID 22643560
2,2-dimethyl-N-[4-(5-methyl-3-phenyl-1,2-oxazol-4-yl)phenyl]sulfonylpropanamide
CID 22643578

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate?
The IUPAC name of 2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate (CID 58608006) is 2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate.
What is the SMILES notation for 2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate?
The canonical SMILES for 2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate is CC(=O)CSSCCOC(=O)CS(=O)(=O)c1ccc(-c2noc(C)c2-c2ccccc2)cc1.
What is the InChIKey of 2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate?
The InChIKey is SGNRVLRQRSMPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO6S3/c1-16(25)14-32-31-13-12-29-21(26)15-33(27,28)20-10-8-19(9-11-20)23-22(17(2)30-24-23)18-6-4-3-5-7-18/h3-11H,12-15H2,1-2H3.
What are the key properties of 2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate?
2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate has a molecular weight of 505.64 g/mol, XLogP of 4.60, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxopropyldisulfanyl)ethyl 2-[4-(5-methyl-4-phenyl-1,2-oxazol-3-yl)phenyl]sulfonylacetate is sourced from PubChem (CID 58608006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).