5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

C30H27N3O2S4 — CID 54296004

About 5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one

5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 54296004) has the molecular formula C30H27N3O2S4 and a molecular weight of 589.83 g/mol. Its IUPAC name is 5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 54296004
• Molecular Formula: C30H27N3O2S4
• Molecular Weight: 589.83 g/mol
• Exact Mass: 589.10
• IUPAC Name: 5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCN1/C(=C\C(C)=c2\sc(=C=C=C3SC(=S)N(c4ccccc4)C3=O)n(CC)c2=O)Sc2cc(C)c(C)cc21
• InChI: InChI=1S/C30H27N3O2S4/c1-6-31-22-15-18(3)19(4)16-24(22)37-26(31)17-20(5)27-29(35)32(7-2)25(39-27)14-13-23-28(34)33(30(36)38-23)21-11-9-8-10-12-21/h8-12,15-17H,6-7H2,1-5H3/b25-23+,26-17+,27-20+
• InChIKey: SAVQNAGZZHLEGB-WNAOTLLVSA-N
• XLogP: 5.67
• TPSA: 45.55 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.83
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 54296004) is 5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is CCN1/C(=C\C(C)=c2\sc(=C=C=C3SC(=S)N(c4ccccc4)C3=O)n(CC)c2=O)Sc2cc(C)c(C)cc21.

What is the InChIKey of 5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is SAVQNAGZZHLEGB-WNAOTLLVSA-N. The full InChI is InChI=1S/C30H27N3O2S4/c1-6-31-22-15-18(3)19(4)16-24(22)37-26(31)17-20(5)27-29(35)32(7-2)25(39-27)14-13-23-28(34)33(30(36)38-23)21-11-9-8-10-12-21/h8-12,15-17H,6-7H2,1-5H3/b25-23+,26-17+,27-20+.

What are the key properties of 5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 589.83 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(5E)-3-ethyl-5-[(1E)-1-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-2-ylidene)propan-2-ylidene]-4-oxo-1,3-thiazolidin-2-ylidene]ethenylidene]-3-phenyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 54296004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).