2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate

C23H21NO4S2 — CID 86593520

IUPAC2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCCc1nc(-c2ccc(-c3cccs3)cc2)oc1C
InChIInChI=1S/C23H21NO4S2/c1-16-6-3-4-8-22(16)30(25,26)27-14-13-20-17(2)28-23(24-20)19-11-9-18(10-12-19)21-7-5-15-29-21/h3-12,15H,13-14H2,1-2H3
InChIKeyPSZFFQLXGQNWLM-UHFFFAOYSA-N
MW439.56 g/mol
LogP5.63
Rot. Bonds7

About 2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate

2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate (PubChem CID 86593520) has the molecular formula C23H21NO4S2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate
PubChem CID86593520
Molecular FormulaC23H21NO4S2
Molecular Weight439.56 g/mol
Exact Mass439.09
IUPAC Name2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate
SMILESCc1ccccc1S(=O)(=O)OCCc1nc(-c2ccc(-c3cccs3)cc2)oc1C
InChIInChI=1S/C23H21NO4S2/c1-16-6-3-4-8-22(16)30(25,26)27-14-13-20-17(2)28-23(24-20)19-11-9-18(10-12-19)21-7-5-15-29-21/h3-12,15H,13-14H2,1-2H3
InChIKeyPSZFFQLXGQNWLM-UHFFFAOYSA-N
XLogP5.63
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.56
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate 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

4-(2-cyclopenta[b]thiopyran-4-yloxyethyl)-5-methyl-2-phenyl-1,3-oxazole
CID 141010481
2-(3,4-dimethylphenoxy)-2-methyl-3-[4-[2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
CID 10281381
2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 22507101
2-[2-(3-bromophenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 20823121
CID 89174438
CID 89174438
2-[5-methyl-2-(5-methylthiophen-2-yl)-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 86592426
2-[2-(4-butoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl 4-methylbenzenesulfonate
CID 58979246
4-(2-bromoethyl)-5-methyl-2-thiophen-2-yl-1,3-oxazole
CID 23352157
N-[2-[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]thiophene-2-sulfonamide
CID 110641114
5-methyl-4-[(2-methylphenoxy)methyl]-2-thiophen-2-yl-1,3-oxazole
CID 55511571
N-[2-(5-methyl-2-thiophen-2-yl-1,3-oxazol-4-yl)ethyl]propane-1-sulfonamide
CID 110641335
2-[2-(3-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethyl methanesulfonate
CID 88938145

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate?
The IUPAC name of 2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate (CID 86593520) is 2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate.
What is the SMILES notation for 2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate?
The canonical SMILES for 2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate is Cc1ccccc1S(=O)(=O)OCCc1nc(-c2ccc(-c3cccs3)cc2)oc1C.
What is the InChIKey of 2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate?
The InChIKey is PSZFFQLXGQNWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4S2/c1-16-6-3-4-8-22(16)30(25,26)27-14-13-20-17(2)28-23(24-20)19-11-9-18(10-12-19)21-7-5-15-29-21/h3-12,15H,13-14H2,1-2H3.
What are the key properties of 2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate?
2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate has a molecular weight of 439.56 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(4-thiophen-2-ylphenyl)-1,3-oxazol-4-yl]ethyl 2-methylbenzenesulfonate is sourced from PubChem (CID 86593520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).