2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium

C33H28FN2OS2+ — CID 72639574

About 2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium

2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium (PubChem CID 72639574) has the molecular formula C33H28FN2OS2+ and a molecular weight of 551.73 g/mol. Its IUPAC name is 2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium.

Molecular Properties

• Compound Name: 2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium
• PubChem CID: 72639574
• Molecular Formula: C33H28FN2OS2+
• Molecular Weight: 551.73 g/mol
• Exact Mass: 551.16
• IUPAC Name: 2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium
• SMILES: CCN1C(=CC2=CC(=Cc3sc4ccc5ccoc5c4[n+]3C)CC(c3ccccc3F)C2)Sc2ccccc21
• InChI: InChI=1S/C33H28FN2OS2/c1-3-36-27-10-6-7-11-28(27)38-31(36)20-22-16-21(17-24(18-22)25-8-4-5-9-26(25)34)19-30-35(2)32-29(39-30)13-12-23-14-15-37-33(23)32/h4-16,19-20,24H,3,17-18H2,1-2H3/q+1
• InChIKey: WQYFDDIALZJLAL-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 20.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.73
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium?

The IUPAC name of 2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium (CID 72639574) is 2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium.

What is the SMILES notation for 2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium?

The canonical SMILES for 2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium is CCN1C(=CC2=CC(=Cc3sc4ccc5ccoc5c4[n+]3C)CC(c3ccccc3F)C2)Sc2ccccc21.

What is the InChIKey of 2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium?

The InChIKey is WQYFDDIALZJLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28FN2OS2/c1-3-36-27-10-6-7-11-28(27)38-31(36)20-22-16-21(17-24(18-22)25-8-4-5-9-26(25)34)19-30-35(2)32-29(39-30)13-12-23-14-15-37-33(23)32/h4-16,19-20,24H,3,17-18H2,1-2H3/q+1.

What are the key properties of 2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium?

2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium has a molecular weight of 551.73 g/mol, XLogP of 8.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-5-(2-fluorophenyl)cyclohex-2-en-1-ylidene]methyl]-1-methylfuro[2,3-e][1,3]benzothiazol-1-ium is sourced from PubChem (CID 72639574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).