(2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole

C23H25N2S2+ — CID 134108767

About (2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole

(2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole (PubChem CID 134108767) has the molecular formula C23H25N2S2+ and a molecular weight of 393.60 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole
• PubChem CID: 134108767
• Molecular Formula: C23H25N2S2+
• Molecular Weight: 393.60 g/mol
• Exact Mass: 393.15
• IUPAC Name: (2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole
• SMILES: CCN1/C(=C\C=C\c2sc3ccc(C)cc3[n+]2CC)Sc2ccc(C)cc21
• InChI: InChI=1S/C23H25N2S2/c1-5-24-18-14-16(3)10-12-20(18)26-22(24)8-7-9-23-25(6-2)19-15-17(4)11-13-21(19)27-23/h7-15H,5-6H2,1-4H3/q+1
• InChIKey: HBEBYKQSGLHZMI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	393.60
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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 (2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole?

The IUPAC name of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole (CID 134108767) is (2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole.

What is the SMILES notation for (2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole?

The canonical SMILES for (2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole is CCN1/C(=C\C=C\c2sc3ccc(C)cc3[n+]2CC)Sc2ccc(C)cc21.

What is the InChIKey of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole?

The InChIKey is HBEBYKQSGLHZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2S2/c1-5-24-18-14-16(3)10-12-20(18)26-22(24)8-7-9-23-25(6-2)19-15-17(4)11-13-21(19)27-23/h7-15H,5-6H2,1-4H3/q+1.

What are the key properties of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole?

(2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole has a molecular weight of 393.60 g/mol, XLogP of 6.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-ethyl-2-[(E)-3-(3-ethyl-5-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 134108767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).