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

C31H30N3S2+ — CID 21427904

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

(2Z)-3-ethyl-2-[[2-ethyl-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]isoindol-1-yl]methylidene]-1,3-benzothiazole (PubChem CID 21427904) has the molecular formula C31H30N3S2+ and a molecular weight of 508.74 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[[2-ethyl-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]isoindol-1-yl]methylidene]-1,3-benzothiazole.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[[2-ethyl-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]isoindol-1-yl]methylidene]-1,3-benzothiazole
• PubChem CID: 21427904
• Molecular Formula: C31H30N3S2+
• Molecular Weight: 508.74 g/mol
• Exact Mass: 508.19
• IUPAC Name: (2Z)-3-ethyl-2-[[2-ethyl-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]isoindol-1-yl]methylidene]-1,3-benzothiazole
• SMILES: CCN1/C(=C/c2c3ccccc3c(/C=C/c3sc4ccccc4[n+]3CC)n2CC)Sc2ccccc21
• InChI: InChI=1S/C31H30N3S2/c1-4-32-24(19-20-30-33(5-2)25-15-9-11-17-28(25)35-30)22-13-7-8-14-23(22)27(32)21-31-34(6-3)26-16-10-12-18-29(26)36-31/h7-21H,4-6H2,1-3H3/q+1
• InChIKey: APBGJYUOTUESHF-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 12.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.74
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[[2-ethyl-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]isoindol-1-yl]methylidene]-1,3-benzothiazole?

The IUPAC name of (2Z)-3-ethyl-2-[[2-ethyl-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]isoindol-1-yl]methylidene]-1,3-benzothiazole (CID 21427904) is (2Z)-3-ethyl-2-[[2-ethyl-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]isoindol-1-yl]methylidene]-1,3-benzothiazole.

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

The canonical SMILES for (2Z)-3-ethyl-2-[[2-ethyl-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]isoindol-1-yl]methylidene]-1,3-benzothiazole is CCN1/C(=C/c2c3ccccc3c(/C=C/c3sc4ccccc4[n+]3CC)n2CC)Sc2ccccc21.

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

The InChIKey is APBGJYUOTUESHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N3S2/c1-4-32-24(19-20-30-33(5-2)25-15-9-11-17-28(25)35-30)22-13-7-8-14-23(22)27(32)21-31-34(6-3)26-16-10-12-18-29(26)36-31/h7-21H,4-6H2,1-3H3/q+1.

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

(2Z)-3-ethyl-2-[[2-ethyl-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]isoindol-1-yl]methylidene]-1,3-benzothiazole has a molecular weight of 508.74 g/mol, XLogP of 8.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[[2-ethyl-3-[(E)-2-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]isoindol-1-yl]methylidene]-1,3-benzothiazole is sourced from PubChem (CID 21427904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).