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

C29H26N3O2S2+ — CID 177458581

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

(2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(4-nitrophenyl)but-3-enylidene]-1,3-benzothiazole (PubChem CID 177458581) has the molecular formula C29H26N3O2S2+ and a molecular weight of 512.68 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(4-nitrophenyl)but-3-enylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(4-nitrophenyl)but-3-enylidene]-1,3-benzothiazole
• PubChem CID: 177458581
• Molecular Formula: C29H26N3O2S2+
• Molecular Weight: 512.68 g/mol
• Exact Mass: 512.15
• IUPAC Name: (2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(4-nitrophenyl)but-3-enylidene]-1,3-benzothiazole
• SMILES: CCN1/C(=C/C(=C\c2sc3ccccc3[n+]2CC)/C=C/c2ccc([N+](=O)[O-])cc2)Sc2ccccc21
• InChI: InChI=1S/C29H26N3O2S2/c1-3-30-24-9-5-7-11-26(24)35-28(30)19-22(14-13-21-15-17-23(18-16-21)32(33)34)20-29-31(4-2)25-10-6-8-12-27(25)36-29/h5-20H,3-4H2,1-2H3/q+1/b14-13+
• InChIKey: APSCRNOZQASGMT-BUHFOSPRSA-N
• XLogP: 7.69
• TPSA: 50.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.68
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', '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,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(4-nitrophenyl)but-3-enylidene]-1,3-benzothiazole?

The IUPAC name of (2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(4-nitrophenyl)but-3-enylidene]-1,3-benzothiazole (CID 177458581) is (2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(4-nitrophenyl)but-3-enylidene]-1,3-benzothiazole.

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

The canonical SMILES for (2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(4-nitrophenyl)but-3-enylidene]-1,3-benzothiazole is CCN1/C(=C/C(=C\c2sc3ccccc3[n+]2CC)/C=C/c2ccc([N+](=O)[O-])cc2)Sc2ccccc21.

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

The InChIKey is APSCRNOZQASGMT-BUHFOSPRSA-N. The full InChI is InChI=1S/C29H26N3O2S2/c1-3-30-24-9-5-7-11-26(24)35-28(30)19-22(14-13-21-15-17-23(18-16-21)32(33)34)20-29-31(4-2)25-10-6-8-12-27(25)36-29/h5-20H,3-4H2,1-2H3/q+1/b14-13+.

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

(2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(4-nitrophenyl)but-3-enylidene]-1,3-benzothiazole has a molecular weight of 512.68 g/mol, XLogP of 7.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(4-nitrophenyl)but-3-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 177458581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).