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

C30H28N3O2S4+ — CID 135796462

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

(2E)-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 135796462) has the molecular formula C30H28N3O2S4+ and a molecular weight of 590.84 g/mol. Its IUPAC name is (2E)-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E)-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• PubChem CID: 135796462
• Molecular Formula: C30H28N3O2S4+
• Molecular Weight: 590.84 g/mol
• Exact Mass: 590.11
• IUPAC Name: (2E)-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one
• SMILES: C=CCn1c(=O)c(=Cc2sc(=S)n(CC)c2O)s/c1=C/c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC
• InChI: InChI=1S/C30H27N3O2S4/c1-4-17-33-25(37-22(29(33)35)18-23-28(34)32(6-3)30(36)38-23)19-24-31(5-2)26(20-13-9-7-10-14-20)27(39-24)21-15-11-8-12-16-21/h4,7-16,18-19H,1,5-6,17H2,2-3H3/p+1
• InChIKey: WBKGBVQBYHVTHU-UHFFFAOYSA-O
• XLogP: 5.77
• TPSA: 51.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.84
LogP ≤ 5	5.77
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 (2E)-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one?

The IUPAC name of (2E)-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 135796462) is (2E)-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one.

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

The canonical SMILES for (2E)-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCn1c(=O)c(=Cc2sc(=S)n(CC)c2O)s/c1=C/c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC.

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

The InChIKey is WBKGBVQBYHVTHU-UHFFFAOYSA-O. The full InChI is InChI=1S/C30H27N3O2S4/c1-4-17-33-25(37-22(29(33)35)18-23-28(34)32(6-3)30(36)38-23)19-24-31(5-2)26(20-13-9-7-10-14-20)27(39-24)21-15-11-8-12-16-21/h4,7-16,18-19H,1,5-6,17H2,2-3H3/p+1.

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

(2E)-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 590.84 g/mol, XLogP of 5.77, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(3-ethyl-4-hydroxy-2-sulfanylidene-1,3-thiazol-5-yl)methylidene]-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 135796462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).