(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide

C26H28IN3OS3 — CID 135485842

About (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide

(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide (PubChem CID 135485842) has the molecular formula C26H28IN3OS3 and a molecular weight of 621.64 g/mol. Its IUPAC name is (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide.

Molecular Properties

• Compound Name: (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide
• PubChem CID: 135485842
• Molecular Formula: C26H28IN3OS3
• Molecular Weight: 621.64 g/mol
• Exact Mass: 621.04
• IUPAC Name: (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide
• SMILES: CCN1CCS/C1=C\C=c1/s/c(=C\c2sc3c4ccccc4ccc3[n+]2CC)n(CC)c1=O.[I-]
• InChI: InChI=1S/C26H28N3OS3.HI/c1-4-27-15-16-31-22(27)14-13-21-26(30)29(6-3)24(32-21)17-23-28(5-2)20-12-11-18-9-7-8-10-19(18)25(20)33-23;/h7-14,17H,4-6,15-16H2,1-3H3;1H/q+1;/p-1/b21-13-,22-14-
• InChIKey: SKPGBTMGUZHQOD-PQFUYBQLSA-M
• XLogP: 1.13
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.64
LogP ≤ 5	1.13
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 (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide?

The IUPAC name of (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide (CID 135485842) is (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide.

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

The canonical SMILES for (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide is CCN1CCS/C1=C\C=c1/s/c(=C\c2sc3c4ccccc4ccc3[n+]2CC)n(CC)c1=O.[I-].

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

The InChIKey is SKPGBTMGUZHQOD-PQFUYBQLSA-M. The full InChI is InChI=1S/C26H28N3OS3.HI/c1-4-27-15-16-31-22(27)14-13-21-26(30)29(6-3)24(32-21)17-23-28(5-2)20-12-11-18-9-7-8-10-19(18)25(20)33-23;/h7-14,17H,4-6,15-16H2,1-3H3;1H/q+1;/p-1/b21-13-,22-14-;.

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

(2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide has a molecular weight of 621.64 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z,5Z)-3-ethyl-2-[(3-ethylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-(3-ethyl-1,3-thiazolidin-2-ylidene)ethylidene]-1,3-thiazolidin-4-one iodide is sourced from PubChem (CID 135485842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).