2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole

C25H23FN3S3+ — CID 123697594

About 2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole

2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole (PubChem CID 123697594) has the molecular formula C25H23FN3S3+ and a molecular weight of 480.68 g/mol. Its IUPAC name is 2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole
• PubChem CID: 123697594
• Molecular Formula: C25H23FN3S3+
• Molecular Weight: 480.68 g/mol
• Exact Mass: 480.10
• IUPAC Name: 2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole
• SMILES: C=C1C(=C2Sc3cccc(F)c3N2C)SC(=Cc2scc[n+]2Cc2ccccc2)N1CC
• InChI: InChI=1S/C25H23FN3S3/c1-4-29-17(2)24(25-27(3)23-19(26)11-8-12-20(23)31-25)32-22(29)15-21-28(13-14-30-21)16-18-9-6-5-7-10-18/h5-15H,2,4,16H2,1,3H3/q+1
• InChIKey: WKAULIDJGUNJTB-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 10.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.68
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole?

The IUPAC name of 2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole (CID 123697594) is 2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole.

What is the SMILES notation for 2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole?

The canonical SMILES for 2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole is C=C1C(=C2Sc3cccc(F)c3N2C)SC(=Cc2scc[n+]2Cc2ccccc2)N1CC.

What is the InChIKey of 2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole?

The InChIKey is WKAULIDJGUNJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN3S3/c1-4-29-17(2)24(25-27(3)23-19(26)11-8-12-20(23)31-25)32-22(29)15-21-28(13-14-30-21)16-18-9-6-5-7-10-18/h5-15H,2,4,16H2,1,3H3/q+1.

What are the key properties of 2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole?

2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole has a molecular weight of 480.68 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-benzyl-1,3-thiazol-3-ium-2-yl)methylidene]-3-ethyl-4-methylidene-1,3-thiazolidin-5-ylidene]-4-fluoro-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 123697594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).