(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate

C31H32N2O3S3 — CID 45026250

About (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate

(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate (PubChem CID 45026250) has the molecular formula C31H32N2O3S3 and a molecular weight of 576.81 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
• PubChem CID: 45026250
• Molecular Formula: C31H32N2O3S3
• Molecular Weight: 576.81 g/mol
• Exact Mass: 576.16
• IUPAC Name: (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate
• SMILES: CCN1/C(=C\C=C(C)\C=C\c2sc3ccccc3[n+]2CC)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1
• InChI: InChI=1S/C24H25N2S2.C7H8O3S/c1-4-25-19-10-6-8-12-21(19)27-23(25)16-14-18(3)15-17-24-26(5-2)20-11-7-9-13-22(20)28-24;1-6-2-4-7(5-3-6)11(8,9)10/h6-17H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: SHGOOMURRLZBIK-UHFFFAOYSA-M
• XLogP: 7.54
• TPSA: 64.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.81
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate?

The IUPAC name of (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate (CID 45026250) is (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate.

What is the SMILES notation for (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate?

The canonical SMILES for (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate is CCN1/C(=C\C=C(C)\C=C\c2sc3ccccc3[n+]2CC)Sc2ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.

What is the InChIKey of (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate?

The InChIKey is SHGOOMURRLZBIK-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H25N2S2.C7H8O3S/c1-4-25-19-10-6-8-12-21(19)27-23(25)16-14-18(3)15-17-24-26(5-2)20-11-7-9-13-22(20)28-24;1-6-2-4-7(5-3-6)11(8,9)10/h6-17H,4-5H2,1-3H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1.

What are the key properties of (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate?

(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate has a molecular weight of 576.81 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)-3-methylpenta-2,4-dienylidene]-1,3-benzothiazole;4-methylbenzenesulfonate is sourced from PubChem (CID 45026250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).