3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium

C27H25N2S2+ — CID 2332446

About 3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium

3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium (PubChem CID 2332446) has the molecular formula C27H25N2S2+ and a molecular weight of 441.65 g/mol. Its IUPAC name is 3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium
• PubChem CID: 2332446
• Molecular Formula: C27H25N2S2+
• Molecular Weight: 441.65 g/mol
• Exact Mass: 441.15
• IUPAC Name: 3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium
• SMILES: CCN1/C(=C\C=C\c2sc3cc(-c4ccccc4)ccc3[n+]2CC)Sc2ccccc21
• InChI: InChI=1S/C27H25N2S2/c1-3-28-22-13-8-9-14-24(22)30-26(28)15-10-16-27-29(4-2)23-18-17-21(19-25(23)31-27)20-11-6-5-7-12-20/h5-19H,3-4H2,1-2H3/q+1
• InChIKey: VPJIBFUJXWTIQZ-UHFFFAOYSA-N
• XLogP: 7.36
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.65
LogP ≤ 5	7.36
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 3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium?

The IUPAC name of 3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium (CID 2332446) is 3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium.

What is the SMILES notation for 3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium?

The canonical SMILES for 3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium is CCN1/C(=C\C=C\c2sc3cc(-c4ccccc4)ccc3[n+]2CC)Sc2ccccc21.

What is the InChIKey of 3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium?

The InChIKey is VPJIBFUJXWTIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2S2/c1-3-28-22-13-8-9-14-24(22)30-26(28)15-10-16-27-29(4-2)23-18-17-21(19-25(23)31-27)20-11-6-5-7-12-20/h5-19H,3-4H2,1-2H3/q+1.

What are the key properties of 3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium?

3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium has a molecular weight of 441.65 g/mol, XLogP of 7.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[(E,3E)-3-(3-ethyl-1,3-benzothiazol-2-ylidene)prop-1-enyl]-6-phenyl-1,3-benzothiazol-3-ium is sourced from PubChem (CID 2332446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).