3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate

C33H31N3O2S4 — CID 3644603

About 3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate

3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate (PubChem CID 3644603) has the molecular formula C33H31N3O2S4 and a molecular weight of 629.90 g/mol. Its IUPAC name is 3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate.

Molecular Properties

• Compound Name: 3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate
• PubChem CID: 3644603
• Molecular Formula: C33H31N3O2S4
• Molecular Weight: 629.90 g/mol
• Exact Mass: 629.13
• IUPAC Name: 3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate
• SMILES: C=CCn1c(=Cc2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)sc(=CC=C(C)c2sc(=S)n(CC)c2[O-])c1=O
• InChI: InChI=1S/C33H31N3O2S4/c1-5-20-36-27(40-25(31(36)37)19-18-22(4)29-32(38)35(7-3)33(39)42-29)21-26-34(6-2)28(23-14-10-8-11-15-23)30(41-26)24-16-12-9-13-17-24/h5,8-19,21H,1,6-7,20H2,2-4H3
• InChIKey: JKGYNBOLDLFQRW-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 53.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.90
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
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 3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate?

The IUPAC name of 3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate (CID 3644603) is 3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate.

What is the SMILES notation for 3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate?

The canonical SMILES for 3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate is C=CCn1c(=Cc2sc(-c3ccccc3)c(-c3ccccc3)[n+]2CC)sc(=CC=C(C)c2sc(=S)n(CC)c2[O-])c1=O.

What is the InChIKey of 3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate?

The InChIKey is JKGYNBOLDLFQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3O2S4/c1-5-20-36-27(40-25(31(36)37)19-18-22(4)29-32(38)35(7-3)33(39)42-29)21-26-34(6-2)28(23-14-10-8-11-15-23)30(41-26)24-16-12-9-13-17-24/h5,8-19,21H,1,6-7,20H2,2-4H3.

What are the key properties of 3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate?

3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate has a molecular weight of 629.90 g/mol, XLogP of 6.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[4-[2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-4-oxo-3-prop-2-enyl-1,3-thiazolidin-5-ylidene]but-2-en-2-yl]-2-sulfanylidene-1,3-thiazol-4-olate is sourced from PubChem (CID 3644603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).