(2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide

C36H35IN4OS2 — CID 135501254

About (2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide

(2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide (PubChem CID 135501254) has the molecular formula C36H35IN4OS2 and a molecular weight of 730.74 g/mol. Its IUPAC name is (2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide.

Molecular Properties

• Compound Name: (2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide
• PubChem CID: 135501254
• Molecular Formula: C36H35IN4OS2
• Molecular Weight: 730.74 g/mol
• Exact Mass: 730.13
• IUPAC Name: (2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide
• SMILES: CCN1/C(=C/C=c2/c(=O)n(CC)/c(=C/c3sc4c5ccccc5ccc4[n+]3CC)n2CC)Sc2ccc3ccccc3c21.[I-]
• InChI: InChI=1S/C36H35N4OS2.HI/c1-5-37-29(20-22-32-40(8-4)34-26-15-11-9-13-24(26)18-21-30(34)42-32)36(41)39(7-3)31(37)23-33-38(6-2)28-19-17-25-14-10-12-16-27(25)35(28)43-33;/h9-23H,5-8H2,1-4H3;1H/q+1;/p-1/b29-20-,32-22-
• InChIKey: CEVJFMIECBPQAF-WECSRMINSA-M
• XLogP: 3.61
• TPSA: 34.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	730.74
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide?

The IUPAC name of (2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide (CID 135501254) is (2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide.

What is the SMILES notation for (2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide?

The canonical SMILES for (2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide is CCN1/C(=C/C=c2/c(=O)n(CC)/c(=C/c3sc4c5ccccc5ccc4[n+]3CC)n2CC)Sc2ccc3ccccc3c21.[I-].

What is the InChIKey of (2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide?

The InChIKey is CEVJFMIECBPQAF-WECSRMINSA-M. The full InChI is InChI=1S/C36H35N4OS2.HI/c1-5-37-29(20-22-32-40(8-4)34-26-15-11-9-13-24(26)18-21-30(34)42-32)36(41)39(7-3)31(37)23-33-38(6-2)28-19-17-25-14-10-12-16-27(25)35(28)43-33;/h9-23H,5-8H2,1-4H3;1H/q+1;/p-1/b29-20-,32-22-;.

What are the key properties of (2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide?

(2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide has a molecular weight of 730.74 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-1,3-diethyl-5-[(2Z)-2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]imidazolidin-4-one iodide is sourced from PubChem (CID 135501254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).