(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole

C29H29N2S2+ — CID 58708551

About (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole

(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole (PubChem CID 58708551) has the molecular formula C29H29N2S2+ and a molecular weight of 469.70 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole
• PubChem CID: 58708551
• Molecular Formula: C29H29N2S2+
• Molecular Weight: 469.70 g/mol
• Exact Mass: 469.18
• IUPAC Name: (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole
• SMILES: CCN1/C(=C/C(=C/c2sc3ccccc3[n+]2CC)CCc2ccccc2)Sc2ccccc21
• InChI: InChI=1S/C29H29N2S2/c1-3-30-24-14-8-10-16-26(24)32-28(30)20-23(19-18-22-12-6-5-7-13-22)21-29-31(4-2)25-15-9-11-17-27(25)33-29/h5-17,20-21H,3-4,18-19H2,1-2H3/q+1
• InChIKey: TXPFHOUKVVJMTC-UHFFFAOYSA-N
• XLogP: 7.70
• TPSA: 7.12 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.70
LogP ≤ 5	7.70
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 (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole?

The IUPAC name of (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole (CID 58708551) is (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole.

What is the SMILES notation for (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole?

The canonical SMILES for (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole is CCN1/C(=C/C(=C/c2sc3ccccc3[n+]2CC)CCc2ccccc2)Sc2ccccc21.

What is the InChIKey of (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole?

The InChIKey is TXPFHOUKVVJMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N2S2/c1-3-30-24-14-8-10-16-26(24)32-28(30)20-23(19-18-22-12-6-5-7-13-22)21-29-31(4-2)25-15-9-11-17-27(25)33-29/h5-17,20-21H,3-4,18-19H2,1-2H3/q+1.

What are the key properties of (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole?

(2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole has a molecular weight of 469.70 g/mol, XLogP of 7.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(2E)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-phenylbutylidene]-1,3-benzothiazole is sourced from PubChem (CID 58708551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).