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

C30H29N2OS2+ — CID 177487184

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

(2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(3-methoxyphenyl)but-3-enylidene]-1,3-benzothiazole (PubChem CID 177487184) has the molecular formula C30H29N2OS2+ and a molecular weight of 497.71 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(3-methoxyphenyl)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-(3-methoxyphenyl)but-3-enylidene]-1,3-benzothiazole
• PubChem CID: 177487184
• Molecular Formula: C30H29N2OS2+
• Molecular Weight: 497.71 g/mol
• Exact Mass: 497.17
• IUPAC Name: (2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(3-methoxyphenyl)but-3-enylidene]-1,3-benzothiazole
• SMILES: CCN1/C(=C/C(=C\c2sc3ccccc3[n+]2CC)/C=C/c2cccc(OC)c2)Sc2ccccc21
• InChI: InChI=1S/C30H29N2OS2/c1-4-31-25-13-6-8-15-27(25)34-29(31)20-23(18-17-22-11-10-12-24(19-22)33-3)21-30-32(5-2)26-14-7-9-16-28(26)35-30/h6-21H,4-5H2,1-3H3/q+1/b18-17+
• InChIKey: GXIRCQYZEWUJIK-ISLYRVAYSA-N
• XLogP: 7.79
• TPSA: 16.35 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.71
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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-(3-methoxyphenyl)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-(3-methoxyphenyl)but-3-enylidene]-1,3-benzothiazole (CID 177487184) is (2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(3-methoxyphenyl)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-(3-methoxyphenyl)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-(3-methoxyphenyl)but-3-enylidene]-1,3-benzothiazole is CCN1/C(=C/C(=C\c2sc3ccccc3[n+]2CC)/C=C/c2cccc(OC)c2)Sc2ccccc21.

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

The InChIKey is GXIRCQYZEWUJIK-ISLYRVAYSA-N. The full InChI is InChI=1S/C30H29N2OS2/c1-4-31-25-13-6-8-15-27(25)34-29(31)20-23(18-17-22-11-10-12-24(19-22)33-3)21-30-32(5-2)26-14-7-9-16-28(26)35-30/h6-21H,4-5H2,1-3H3/q+1/b18-17+.

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

(2Z)-3-ethyl-2-[(E,2Z)-2-[(3-ethyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-4-(3-methoxyphenyl)but-3-enylidene]-1,3-benzothiazole has a molecular weight of 497.71 g/mol, XLogP of 7.79, 7 rotatable bonds, 0 hydrogen bond donors, and 4 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-(3-methoxyphenyl)but-3-enylidene]-1,3-benzothiazole is sourced from PubChem (CID 177487184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).