2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole

C34H34ClN2OS+ — CID 72646297

About 2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole

2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole (PubChem CID 72646297) has the molecular formula C34H34ClN2OS+ and a molecular weight of 554.18 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole
• PubChem CID: 72646297
• Molecular Formula: C34H34ClN2OS+
• Molecular Weight: 554.18 g/mol
• Exact Mass: 553.21
• IUPAC Name: 2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole
• SMILES: CCN1C(=CC2=CC(=Cc3sc4cc(C)ccc4[n+]3CC)CC(c3cccc(Cl)c3)C2)Oc2cc(C)ccc21
• InChI: InChI=1S/C34H34ClN2OS/c1-5-36-29-12-10-22(3)14-31(29)38-33(36)19-24-16-25(18-27(17-24)26-8-7-9-28(35)21-26)20-34-37(6-2)30-13-11-23(4)15-32(30)39-34/h7-16,19-21,27H,5-6,17-18H2,1-4H3/q+1
• InChIKey: DPWBAEABFRXXED-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 16.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.18
LogP ≤ 5	9.13
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-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole?

The IUPAC name of 2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole (CID 72646297) is 2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole.

What is the SMILES notation for 2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole?

The canonical SMILES for 2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole is CCN1C(=CC2=CC(=Cc3sc4cc(C)ccc4[n+]3CC)CC(c3cccc(Cl)c3)C2)Oc2cc(C)ccc21.

What is the InChIKey of 2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole?

The InChIKey is DPWBAEABFRXXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClN2OS/c1-5-36-29-12-10-22(3)14-31(29)38-33(36)19-24-16-25(18-27(17-24)26-8-7-9-28(35)21-26)20-34-37(6-2)30-13-11-23(4)15-32(30)39-34/h7-16,19-21,27H,5-6,17-18H2,1-4H3/q+1.

What are the key properties of 2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole?

2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole has a molecular weight of 554.18 g/mol, XLogP of 9.13, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3-chlorophenyl)-3-[(3-ethyl-6-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]cyclohexen-1-yl]methylidene]-3-ethyl-6-methyl-1,3-benzoxazole is sourced from PubChem (CID 72646297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).