3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate

C30H31ClN2O5S — CID 73242382

About 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate

3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate (PubChem CID 73242382) has the molecular formula C30H31ClN2O5S and a molecular weight of 567.11 g/mol. Its IUPAC name is 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate.

Molecular Properties

• Compound Name: 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate
• PubChem CID: 73242382
• Molecular Formula: C30H31ClN2O5S
• Molecular Weight: 567.11 g/mol
• Exact Mass: 566.16
• IUPAC Name: 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate
• SMILES: CCN1C(=CC(C)=Cc2sc3cc(C)c(C)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.[O-][Cl+3]([O-])([O-])[O-]
• InChI: InChI=1S/C30H31N2OS.ClHO4/c1-6-31-25-19-24(23-11-9-8-10-12-23)13-14-27(25)33-29(31)15-20(3)16-30-32(7-2)26-17-21(4)22(5)18-28(26)34-30;2-1(3,4)5/h8-19H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1
• InChIKey: YTGCTKQPCOIIPI-UHFFFAOYSA-M
• XLogP: 2.90
• TPSA: 108.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	567.11
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate?

The IUPAC name of 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate (CID 73242382) is 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate.

What is the SMILES notation for 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate?

The canonical SMILES for 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate is CCN1C(=CC(C)=Cc2sc3cc(C)c(C)cc3[n+]2CC)Oc2ccc(-c3ccccc3)cc21.[O-][Cl+3]([O-])([O-])[O-].

What is the InChIKey of 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate?

The InChIKey is YTGCTKQPCOIIPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H31N2OS.ClHO4/c1-6-31-25-19-24(23-11-9-8-10-12-23)13-14-27(25)33-29(31)15-20(3)16-30-32(7-2)26-17-21(4)22(5)18-28(26)34-30;2-1(3,4)5/h8-19H,6-7H2,1-5H3;(H,2,3,4,5)/q+1;/p-1.

What are the key properties of 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate?

3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate has a molecular weight of 567.11 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[3-(3-ethyl-5,6-dimethyl-1,3-benzothiazol-3-ium-2-yl)-2-methylprop-2-enylidene]-5-phenyl-1,3-benzoxazole perchlorate is sourced from PubChem (CID 73242382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).