(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide

C23H25IN2OS — CID 90474322

About (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide (PubChem CID 90474322) has the molecular formula C23H25IN2OS and a molecular weight of 504.44 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide
• PubChem CID: 90474322
• Molecular Formula: C23H25IN2OS
• Molecular Weight: 504.44 g/mol
• Exact Mass: 504.07
• IUPAC Name: (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide
• SMILES: CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Oc2cc(C)c(C)cc21.[I-]
• InChI: InChI=1S/C23H25N2OS.HI/c1-5-24-19-14-16(3)17(4)15-20(19)26-22(24)12-9-13-23-25(6-2)18-10-7-8-11-21(18)27-23;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1
• InChIKey: KVCWBXUIGOLEBH-UHFFFAOYSA-M
• XLogP: 2.60
• TPSA: 16.35 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.44
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide?

The IUPAC name of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide (CID 90474322) is (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide.

What is the SMILES notation for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide?

The canonical SMILES for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide is CCN1/C(=C/C=C/c2sc3ccccc3[n+]2CC)Oc2cc(C)c(C)cc21.[I-].

What is the InChIKey of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide?

The InChIKey is KVCWBXUIGOLEBH-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H25N2OS.HI/c1-5-24-19-14-16(3)17(4)15-20(19)26-22(24)12-9-13-23-25(6-2)18-10-7-8-11-21(18)27-23;/h7-15H,5-6H2,1-4H3;1H/q+1;/p-1.

What are the key properties of (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide?

(2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide has a molecular weight of 504.44 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(E)-3-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5,6-dimethyl-1,3-benzoxazole iodide is sourced from PubChem (CID 90474322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).