3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium

C22H23N2OS+ — CID 59099830

IUPAC3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium
SMILESCC[n+]1c(C=C2SCCN2C)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H23N2OS/c1-3-24-19(16-20-23(2)14-15-26-20)25-22(18-12-8-5-9-13-18)21(24)17-10-6-4-7-11-17/h4-13,16H,3,14-15H2,1-2H3/q+1
InChIKeyGPJPKFJEWFKVOA-UHFFFAOYSA-N
MW363.51 g/mol
LogP4.90
Rot. Bonds4

About 3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium

3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium (PubChem CID 59099830) has the molecular formula C22H23N2OS+ and a molecular weight of 363.51 g/mol. Its IUPAC name is 3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium.

Molecular Properties

Compound Name3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium
PubChem CID59099830
Molecular FormulaC22H23N2OS+
Molecular Weight363.51 g/mol
Exact Mass363.15
IUPAC Name3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium
SMILESCC[n+]1c(C=C2SCCN2C)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C22H23N2OS/c1-3-24-19(16-20-23(2)14-15-26-20)25-22(18-12-8-5-9-13-18)21(24)17-10-6-4-7-11-17/h4-13,16H,3,14-15H2,1-2H3/q+1
InChIKeyGPJPKFJEWFKVOA-UHFFFAOYSA-N
XLogP4.90
TPSA20.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium?
The IUPAC name of 3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium (CID 59099830) is 3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium.
What is the SMILES notation for 3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium?
The canonical SMILES for 3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium is CC[n+]1c(C=C2SCCN2C)oc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium?
The InChIKey is GPJPKFJEWFKVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2OS/c1-3-24-19(16-20-23(2)14-15-26-20)25-22(18-12-8-5-9-13-18)21(24)17-10-6-4-7-11-17/h4-13,16H,3,14-15H2,1-2H3/q+1.
What are the key properties of 3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium?
3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium has a molecular weight of 363.51 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3-methyl-1,3-thiazolidin-2-ylidene)methyl]-4,5-diphenyl-1,3-oxazol-3-ium is sourced from PubChem (CID 59099830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).