(2E,5Z)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one iodide

C24H25F3IN3OS3 — CID 135881219

About (2E,5Z)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one iodide

(2E,5Z)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one iodide (PubChem CID 135881219) has the molecular formula C24H25F3IN3OS3 and a molecular weight of 651.58 g/mol. Its IUPAC name is (2E,5Z)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one iodide.

Molecular Properties

• Compound Name: (2E,5Z)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one iodide
• PubChem CID: 135881219
• Molecular Formula: C24H25F3IN3OS3
• Molecular Weight: 651.58 g/mol
• Exact Mass: 651.02
• IUPAC Name: (2E,5Z)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one iodide
• SMILES: CCN1/C(=C/C=c2\s/c(=C/c3scc(C)[n+]3CC)n(CC)c2=O)Sc2ccc(C(F)(F)F)cc21.[I-]
• InChI: InChI=1S/C24H25F3N3OS3.HI/c1-5-28-15(4)14-32-21(28)13-22-30(7-3)23(31)19(34-22)10-11-20-29(6-2)17-12-16(24(25,26)27)8-9-18(17)33-20;/h8-14H,5-7H2,1-4H3;1H/q+1;/p-1/b19-10-,20-11-
• InChIKey: WVDCQKYZCLKWDH-NLGGQHJVSA-M
• XLogP: 1.71
• TPSA: 29.12 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	651.58
LogP ≤ 5	1.71
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)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one iodide?

The IUPAC name of (2E,5Z)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one iodide (CID 135881219) is (2E,5Z)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one iodide.

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

The canonical SMILES for (2E,5Z)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one iodide is CCN1/C(=C/C=c2\s/c(=C/c3scc(C)[n+]3CC)n(CC)c2=O)Sc2ccc(C(F)(F)F)cc21.[I-].

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

The InChIKey is WVDCQKYZCLKWDH-NLGGQHJVSA-M. The full InChI is InChI=1S/C24H25F3N3OS3.HI/c1-5-28-15(4)14-32-21(28)13-22-30(7-3)23(31)19(34-22)10-11-20-29(6-2)17-12-16(24(25,26)27)8-9-18(17)33-20;/h8-14H,5-7H2,1-4H3;1H/q+1;/p-1/b19-10-,20-11-;.

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

(2E,5Z)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one iodide has a molecular weight of 651.58 g/mol, XLogP of 1.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5Z)-3-ethyl-2-[(3-ethyl-4-methyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-[(2Z)-2-[3-ethyl-5-(trifluoromethyl)-1,3-benzothiazol-2-ylidene]ethylidene]-1,3-thiazolidin-4-one iodide is sourced from PubChem (CID 135881219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).