3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate

C32H31N3O2S4 — CID 135794695

About 3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate

3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate (PubChem CID 135794695) has the molecular formula C32H31N3O2S4 and a molecular weight of 617.89 g/mol. Its IUPAC name is 3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate.

Molecular Properties

• Compound Name: 3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate
• PubChem CID: 135794695
• Molecular Formula: C32H31N3O2S4
• Molecular Weight: 617.89 g/mol
• Exact Mass: 617.13
• IUPAC Name: 3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate
• SMILES: C=CCn1c(=O)c(=Cc2sc(=S)n(CCCC)c2[O-])s/c1=C/c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC
• InChI: InChI=1S/C32H31N3O2S4/c1-4-7-19-35-31(37)25(40-32(35)38)20-24-30(36)34(18-5-2)27(39-24)21-26-33(6-3)28(22-14-10-8-11-15-22)29(41-26)23-16-12-9-13-17-23/h5,8-17,20-21H,2,4,6-7,18-19H2,1,3H3
• InChIKey: NTBZWDMQCYLBDY-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 53.87 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.89
LogP ≤ 5	5.92
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-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate?

The IUPAC name of 3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate (CID 135794695) is 3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate.

What is the SMILES notation for 3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate?

The canonical SMILES for 3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate is C=CCn1c(=O)c(=Cc2sc(=S)n(CCCC)c2[O-])s/c1=C/c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC.

What is the InChIKey of 3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate?

The InChIKey is NTBZWDMQCYLBDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O2S4/c1-4-7-19-35-31(37)25(40-32(35)38)20-24-30(36)34(18-5-2)27(39-24)21-26-33(6-3)28(22-14-10-8-11-15-22)29(41-26)23-16-12-9-13-17-23/h5,8-17,20-21H,2,4,6-7,18-19H2,1,3H3.

What are the key properties of 3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate?

3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate has a molecular weight of 617.89 g/mol, XLogP of 5.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butyl-5-[[(2E)-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]methyl]-2-sulfanylidene-1,3-thiazol-4-olate is sourced from PubChem (CID 135794695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).