3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one

C23H21FN3OS4+ — CID 123465065

About 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one

3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one (PubChem CID 123465065) has the molecular formula C23H21FN3OS4+ and a molecular weight of 502.71 g/mol. Its IUPAC name is 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
• PubChem CID: 123465065
• Molecular Formula: C23H21FN3OS4+
• Molecular Weight: 502.71 g/mol
• Exact Mass: 502.05
• IUPAC Name: 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one
• SMILES: CCn1c(=Cc2scc[n+]2Cc2ccsc2)sc(=C2Sc3c(ccc(F)c3C)N2C)c1=O
• InChI: InChI=1S/C23H21FN3OS4/c1-4-27-19(11-18-26(8-10-30-18)12-15-7-9-29-13-15)31-21(22(27)28)23-25(3)17-6-5-16(24)14(2)20(17)32-23/h5-11,13H,4,12H2,1-3H3/q+1
• InChIKey: WJXZCNCWWMSLBZ-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 29.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.71
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?

The IUPAC name of 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one (CID 123465065) is 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one.

What is the SMILES notation for 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?

The canonical SMILES for 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one is CCn1c(=Cc2scc[n+]2Cc2ccsc2)sc(=C2Sc3c(ccc(F)c3C)N2C)c1=O.

What is the InChIKey of 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?

The InChIKey is WJXZCNCWWMSLBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN3OS4/c1-4-27-19(11-18-26(8-10-30-18)12-15-7-9-29-13-15)31-21(22(27)28)23-25(3)17-6-5-16(24)14(2)20(17)32-23/h5-11,13H,4,12H2,1-3H3/q+1.

What are the key properties of 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one?

3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one has a molecular weight of 502.71 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-(6-fluoro-3,7-dimethyl-1,3-benzothiazol-2-ylidene)-2-[[3-(thiophen-3-ylmethyl)-1,3-thiazol-3-ium-2-yl]methylidene]-1,3-thiazolidin-4-one is sourced from PubChem (CID 123465065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).