2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole

C30H26FN2OS+ — CID 72646310

About 2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole

2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole (PubChem CID 72646310) has the molecular formula C30H26FN2OS+ and a molecular weight of 481.62 g/mol. Its IUPAC name is 2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole
• PubChem CID: 72646310
• Molecular Formula: C30H26FN2OS+
• Molecular Weight: 481.62 g/mol
• Exact Mass: 481.17
• IUPAC Name: 2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole
• SMILES: CN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3C)CC(c3ccccc3F)C2)Oc2ccccc21
• InChI: InChI=1S/C30H26FN2OS/c1-32-25-11-5-7-13-27(25)34-29(32)18-20-15-21(17-22(16-20)23-9-3-4-10-24(23)31)19-30-33(2)26-12-6-8-14-28(26)35-30/h3-15,18-19,22H,16-17H2,1-2H3/q+1
• InChIKey: KVSTUUFXIJOVFV-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 16.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.62
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole?

The IUPAC name of 2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole (CID 72646310) is 2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole.

What is the SMILES notation for 2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole?

The canonical SMILES for 2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole is CN1C(=CC2=CC(=Cc3sc4ccccc4[n+]3C)CC(c3ccccc3F)C2)Oc2ccccc21.

What is the InChIKey of 2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole?

The InChIKey is KVSTUUFXIJOVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26FN2OS/c1-32-25-11-5-7-13-27(25)34-29(32)18-20-15-21(17-22(16-20)23-9-3-4-10-24(23)31)19-30-33(2)26-12-6-8-14-28(26)35-30/h3-15,18-19,22H,16-17H2,1-2H3/q+1.

What are the key properties of 2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole?

2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole has a molecular weight of 481.62 g/mol, XLogP of 7.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2-fluorophenyl)-3-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-methyl-1,3-benzoxazole is sourced from PubChem (CID 72646310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).