2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one

C27H30N5O2S4+ — CID 129437714

About 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one

2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (PubChem CID 129437714) has the molecular formula C27H30N5O2S4+ and a molecular weight of 584.84 g/mol. Its IUPAC name is 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
• PubChem CID: 129437714
• Molecular Formula: C27H30N5O2S4+
• Molecular Weight: 584.84 g/mol
• Exact Mass: 584.13
• IUPAC Name: 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one
• SMILES: CCCCN1C(=O)C(=c2sc(=C/C=C3/Sc4c([n+](C)cn4-c4ccccc4)N3CC)c(=O)n2CC)SC1=S
• InChI: InChI=1S/C27H30N5O2S4/c1-5-8-16-31-24(34)21(38-27(31)35)25-30(7-3)23(33)19(36-25)14-15-20-29(6-2)22-26(37-20)32(17-28(22)4)18-12-10-9-11-13-18/h9-15,17H,5-8,16H2,1-4H3/q+1/b19-14?,20-15+,25-21?
• InChIKey: BEDMGRFGPOENAG-PAKLAELNSA-N
• XLogP: 3.57
• TPSA: 54.36 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.84
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one (CID 129437714) is 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is CCCCN1C(=O)C(=c2sc(=C/C=C3/Sc4c([n+](C)cn4-c4ccccc4)N3CC)c(=O)n2CC)SC1=S.

What is the InChIKey of 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

The InChIKey is BEDMGRFGPOENAG-PAKLAELNSA-N. The full InChI is InChI=1S/C27H30N5O2S4/c1-5-8-16-31-24(34)21(38-27(31)35)25-30(7-3)23(33)19(36-25)14-15-20-29(6-2)22-26(37-20)32(17-28(22)4)18-12-10-9-11-13-18/h9-15,17H,5-8,16H2,1-4H3/q+1/b19-14?,20-15+,25-21?.

What are the key properties of 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one?

2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one has a molecular weight of 584.84 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-butyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)-3-ethyl-5-[(2E)-2-(3-ethyl-4-methyl-6-phenylimidazo[4,5-d][1,3]thiazol-4-ium-2-ylidene)ethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 129437714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).