(2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate

C40H45N3O6S4 — CID 136632952

About (2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate

(2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate (PubChem CID 136632952) has the molecular formula C40H45N3O6S4 and a molecular weight of 792.08 g/mol. Its IUPAC name is (2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate.

Molecular Properties

• Compound Name: (2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate
• PubChem CID: 136632952
• Molecular Formula: C40H45N3O6S4
• Molecular Weight: 792.08 g/mol
• Exact Mass: 791.22
• IUPAC Name: (2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate
• SMILES: CCCn1c(=O)/c(=C/C(=CC2Sc3ccccc3N2CC)OCC)s/c1=C/c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC.CCOS(=O)(=O)[O-]
• InChI: InChI=1S/C38H40N3O2S3.C2H6O4S/c1-5-23-41-35(26-34-40(7-3)36(27-17-11-9-12-18-27)37(46-34)28-19-13-10-14-20-28)45-32(38(41)42)24-29(43-8-4)25-33-39(6-2)30-21-15-16-22-31(30)44-33;1-2-6-7(3,4)5/h9-22,24-26,33H,5-8,23H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1/b29-25?,32-24-
• InChIKey: GAMMWWSAMXBPEO-CXNTXYISSA-M
• XLogP: 6.99
• TPSA: 104.78 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	792.08
LogP ≤ 5	6.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate?

The IUPAC name of (2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate (CID 136632952) is (2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate.

What is the SMILES notation for (2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate?

The canonical SMILES for (2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate is CCCn1c(=O)/c(=C/C(=CC2Sc3ccccc3N2CC)OCC)s/c1=C/c1sc(-c2ccccc2)c(-c2ccccc2)[n+]1CC.CCOS(=O)(=O)[O-].

What is the InChIKey of (2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate?

The InChIKey is GAMMWWSAMXBPEO-CXNTXYISSA-M. The full InChI is InChI=1S/C38H40N3O2S3.C2H6O4S/c1-5-23-41-35(26-34-40(7-3)36(27-17-11-9-12-18-27)37(46-34)28-19-13-10-14-20-28)45-32(38(41)42)24-29(43-8-4)25-33-39(6-2)30-21-15-16-22-31(30)44-33;1-2-6-7(3,4)5/h9-22,24-26,33H,5-8,23H2,1-4H3;2H2,1H3,(H,3,4,5)/q+1;/p-1/b29-25?,32-24-;.

What are the key properties of (2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate?

(2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate has a molecular weight of 792.08 g/mol, XLogP of 6.99, 13 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-5-[2-ethoxy-3-(3-ethyl-2H-1,3-benzothiazol-2-yl)prop-2-enylidene]-2-[(3-ethyl-4,5-diphenyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-propyl-1,3-thiazolidin-4-one;ethyl sulfate is sourced from PubChem (CID 136632952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).