3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C31H30N3O2S2+ — CID 72595882

About 3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 72595882) has the molecular formula C31H30N3O2S2+ and a molecular weight of 540.73 g/mol. Its IUPAC name is 3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 72595882
• Molecular Formula: C31H30N3O2S2+
• Molecular Weight: 540.73 g/mol
• Exact Mass: 540.18
• IUPAC Name: 3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
• SMILES: CCn1c(=CC2=[N+](CC)C(c3ccccc3)C(c3ccccc3)O2)sc(=C2Sc3ccccc3N2C)c1=O
• InChI: InChI=1S/C31H30N3O2S2/c1-4-33-25(36-28(22-16-10-7-11-17-22)27(33)21-14-8-6-9-15-21)20-26-34(5-2)30(35)29(38-26)31-32(3)23-18-12-13-19-24(23)37-31/h6-20,27-28H,4-5H2,1-3H3/q+1
• InChIKey: OBSHEXAYFWSARP-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 37.48 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.73
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 72595882) is 3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCn1c(=CC2=[N+](CC)C(c3ccccc3)C(c3ccccc3)O2)sc(=C2Sc3ccccc3N2C)c1=O.

What is the InChIKey of 3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is OBSHEXAYFWSARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N3O2S2/c1-4-33-25(36-28(22-16-10-7-11-17-22)27(33)21-14-8-6-9-15-21)20-26-34(5-2)30(35)29(38-26)31-32(3)23-18-12-13-19-24(23)37-31/h6-20,27-28H,4-5H2,1-3H3/q+1.

What are the key properties of 3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?

3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 540.73 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[(3-ethyl-4,5-diphenyl-4,5-dihydro-1,3-oxazol-3-ium-2-yl)methylidene]-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 72595882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).