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

C31H31N4O2S3+ — CID 3565044

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

2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3565044) has the molecular formula C31H31N4O2S3+ and a molecular weight of 587.82 g/mol. Its IUPAC name is 2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 3565044
• Molecular Formula: C31H31N4O2S3+
• Molecular Weight: 587.82 g/mol
• Exact Mass: 587.16
• IUPAC Name: 2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCn1c(=Cc2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)sc(=Cc2c(O)n(CC)c(=S)n2C)c1=O
• InChI: InChI=1S/C31H30N4O2S3/c1-5-18-35-26(39-24(30(35)37)19-23-29(36)34(7-3)31(38)32(23)4)20-25-33(6-2)27(21-14-10-8-11-15-21)28(40-25)22-16-12-9-13-17-22/h5,8-17,19-20H,1,6-7,18H2,2-4H3/p+1
• InChIKey: PMIYITIOHBMTPE-UHFFFAOYSA-O
• XLogP: 5.05
• TPSA: 55.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.82
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', '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-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of 2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3565044) is 2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for 2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCn1c(=Cc2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)sc(=Cc2c(O)n(CC)c(=S)n2C)c1=O.

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

The InChIKey is PMIYITIOHBMTPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H30N4O2S3/c1-5-18-35-26(39-24(30(35)37)19-23-29(36)34(7-3)31(38)32(23)4)20-25-33(6-2)27(21-14-10-8-11-15-21)28(40-25)22-16-12-9-13-17-22/h5,8-17,19-20H,1,6-7,18H2,2-4H3/p+1.

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

2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 587.82 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(1-ethyl-5-hydroxy-3-methyl-2-sulfanylideneimidazol-4-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3565044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).