3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one

C36H36N5O3S4+ — CID 135488662

About 3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one

3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one (PubChem CID 135488662) has the molecular formula C36H36N5O3S4+ and a molecular weight of 714.98 g/mol. Its IUPAC name is 3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one
• PubChem CID: 135488662
• Molecular Formula: C36H36N5O3S4+
• Molecular Weight: 714.98 g/mol
• Exact Mass: 714.17
• IUPAC Name: 3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one
• SMILES: C=CC[n+]1c(C=C2SC(c3ccccc3)=C(c3ccccc3)N2CC)sc(C=c2sc(=C3C(=O)N(CC)C(=S)N3C)n(CC)c2=O)c1O
• InChI: InChI=1S/C36H35N5O3S4/c1-6-20-41-28(22-27-38(7-2)29(23-16-12-10-13-17-23)31(48-27)24-18-14-11-15-19-24)46-25(33(41)43)21-26-32(42)39(8-3)35(47-26)30-34(44)40(9-4)36(45)37(30)5/h6,10-19,21-22H,1,7-9,20H2,2-5H3/p+1
• InChIKey: NFKIVPQKGNIVHB-UHFFFAOYSA-O
• XLogP: 5.08
• TPSA: 72.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.98
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one (CID 135488662) is 3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one is C=CC[n+]1c(C=C2SC(c3ccccc3)=C(c3ccccc3)N2CC)sc(C=c2sc(=C3C(=O)N(CC)C(=S)N3C)n(CC)c2=O)c1O.

What is the InChIKey of 3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one?

The InChIKey is NFKIVPQKGNIVHB-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H35N5O3S4/c1-6-20-41-28(22-27-38(7-2)29(23-16-12-10-13-17-23)31(48-27)24-18-14-11-15-19-24)46-25(33(41)43)21-26-32(42)39(8-3)35(47-26)30-34(44)40(9-4)36(45)37(30)5/h6,10-19,21-22H,1,7-9,20H2,2-5H3/p+1.

What are the key properties of 3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one?

3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 714.98 g/mol, XLogP of 5.08, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-2-ylidene)methyl]-4-hydroxy-3-prop-2-enyl-1,3-thiazol-3-ium-5-yl]methylidene]-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135488662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).