(2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one

C41H38N3O2S3+ — CID 136911773

About (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one

(2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one (PubChem CID 136911773) has the molecular formula C41H38N3O2S3+ and a molecular weight of 700.98 g/mol. Its IUPAC name is (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one
• PubChem CID: 136911773
• Molecular Formula: C41H38N3O2S3+
• Molecular Weight: 700.98 g/mol
• Exact Mass: 700.21
• IUPAC Name: (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one
• SMILES: CCN1/C(=C/C(c2ccccc2)=c2\s/c(=C/c3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CC)n(CC)c2=O)Sc2cc(OC)ccc21
• InChI: InChI=1S/C41H38N3O2S3/c1-5-42-33-24-23-31(46-4)25-34(33)47-35(42)26-32(28-17-11-8-12-18-28)40-41(45)44(7-3)37(49-40)27-36-43(6-2)38(29-19-13-9-14-20-29)39(48-36)30-21-15-10-16-22-30/h8-27H,5-7H2,1-4H3/q+1/b35-26-,40-32+
• InChIKey: NDDKIPZEVLSXAJ-KWPVHOPNSA-N
• XLogP: 8.14
• TPSA: 38.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	700.98
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one?

The IUPAC name of (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one (CID 136911773) is (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one is CCN1/C(=C/C(c2ccccc2)=c2\s/c(=C/c3sc(-c4ccccc4)c(-c4ccccc4)[n+]3CC)n(CC)c2=O)Sc2cc(OC)ccc21.

What is the InChIKey of (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one?

The InChIKey is NDDKIPZEVLSXAJ-KWPVHOPNSA-N. The full InChI is InChI=1S/C41H38N3O2S3/c1-5-42-33-24-23-31(46-4)25-34(33)47-35(42)26-32(28-17-11-8-12-18-28)40-41(45)44(7-3)37(49-40)27-36-43(6-2)38(29-19-13-9-14-20-29)39(48-36)30-21-15-10-16-22-30/h8-27H,5-7H2,1-4H3/q+1/b35-26-,40-32+.

What are the key properties of (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one?

(2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one has a molecular weight of 700.98 g/mol, XLogP of 8.14, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5E)-3-ethyl-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-6-methoxy-1,3-benzothiazol-2-ylidene)-1-phenylethylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 136911773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).