(2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one

C28H24N6O2S3 — CID 168736050

About (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one

(2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one (PubChem CID 168736050) has the molecular formula C28H24N6O2S3 and a molecular weight of 572.74 g/mol. Its IUPAC name is (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 168736050
• Molecular Formula: C28H24N6O2S3
• Molecular Weight: 572.74 g/mol
• Exact Mass: 572.11
• IUPAC Name: (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1C(=O)/C(=c2\s/c(=C/c3nc4c(nc(-c5ccccc5)n4C)n3-c3ccccc3)c(=O)n2CC)SC1=S
• InChI: InChI=1S/C28H24N6O2S3/c1-4-32-25(35)19(38-27(32)21-26(36)33(5-2)28(37)39-21)16-20-29-23-24(34(20)18-14-10-7-11-15-18)30-22(31(23)3)17-12-8-6-9-13-17/h6-16H,4-5H2,1-3H3/b19-16+,27-21+
• InChIKey: ZKBTYPDJHKPLAJ-SIKIBLSGSA-N
• XLogP: 3.49
• TPSA: 77.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.74
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one (CID 168736050) is (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one is CCN1C(=O)/C(=c2\s/c(=C/c3nc4c(nc(-c5ccccc5)n4C)n3-c3ccccc3)c(=O)n2CC)SC1=S.

What is the InChIKey of (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one?

The InChIKey is ZKBTYPDJHKPLAJ-SIKIBLSGSA-N. The full InChI is InChI=1S/C28H24N6O2S3/c1-4-32-25(35)19(38-27(32)21-26(36)33(5-2)28(37)39-21)16-20-29-23-24(34(20)18-14-10-7-11-15-18)30-22(31(23)3)17-12-8-6-9-13-17/h6-16H,4-5H2,1-3H3/b19-16+,27-21+.

What are the key properties of (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one?

(2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one has a molecular weight of 572.74 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-3-ethyl-2-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-5-[(6-methyl-3,5-diphenylimidazo[4,5-d]imidazol-2-yl)methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 168736050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).