2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole

C28H31N2OS+ — CID 72639550

About 2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole

2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole (PubChem CID 72639550) has the molecular formula C28H31N2OS+ and a molecular weight of 443.64 g/mol. Its IUPAC name is 2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole
• PubChem CID: 72639550
• Molecular Formula: C28H31N2OS+
• Molecular Weight: 443.64 g/mol
• Exact Mass: 443.22
• IUPAC Name: 2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole
• SMILES: CC[n+]1c(C=C2C=C(C=C3Oc4ccc(C)cc4N3C)CC(C)(C)C2)sc2ccccc21
• InChI: InChI=1S/C28H31N2OS/c1-6-30-22-9-7-8-10-25(22)32-27(30)16-21-14-20(17-28(3,4)18-21)15-26-29(5)23-13-19(2)11-12-24(23)31-26/h7-16H,6,17-18H2,1-5H3/q+1
• InChIKey: UKHCNNWKNYJVTQ-UHFFFAOYSA-N
• XLogP: 7.02
• TPSA: 16.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.64
LogP ≤ 5	7.02
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-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole?

The IUPAC name of 2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole (CID 72639550) is 2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole.

What is the SMILES notation for 2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole?

The canonical SMILES for 2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole is CC[n+]1c(C=C2C=C(C=C3Oc4ccc(C)cc4N3C)CC(C)(C)C2)sc2ccccc21.

What is the InChIKey of 2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole?

The InChIKey is UKHCNNWKNYJVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N2OS/c1-6-30-22-9-7-8-10-25(22)32-27(30)16-21-14-20(17-28(3,4)18-21)15-26-29(5)23-13-19(2)11-12-24(23)31-26/h7-16H,6,17-18H2,1-5H3/q+1.

What are the key properties of 2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole?

2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole has a molecular weight of 443.64 g/mol, XLogP of 7.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-5,5-dimethylcyclohexen-1-yl]methylidene]-3,5-dimethyl-1,3-benzoxazole is sourced from PubChem (CID 72639550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).