3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium

C24H25N2S+ — CID 177431281

About 3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium

3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium (PubChem CID 177431281) has the molecular formula C24H25N2S+ and a molecular weight of 373.55 g/mol. Its IUPAC name is 3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
• PubChem CID: 177431281
• Molecular Formula: C24H25N2S+
• Molecular Weight: 373.55 g/mol
• Exact Mass: 373.17
• IUPAC Name: 3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium
• SMILES: CN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2C)C(C)(C)c2ccccc21
• InChI: InChI=1S/C24H25N2S/c1-24(2)18-12-8-9-13-19(18)25(3)22(24)16-6-5-7-17-23-26(4)20-14-10-11-15-21(20)27-23/h5-17H,1-4H3/q+1
• InChIKey: KONNBPWLPMGGSE-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	373.55
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium?

The IUPAC name of 3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium (CID 177431281) is 3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium.

What is the SMILES notation for 3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium?

The canonical SMILES for 3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium is CN1/C(=C/C=C/C=C/c2sc3ccccc3[n+]2C)C(C)(C)c2ccccc21.

What is the InChIKey of 3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium?

The InChIKey is KONNBPWLPMGGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N2S/c1-24(2)18-12-8-9-13-19(18)25(3)22(24)16-6-5-7-17-23-26(4)20-14-10-11-15-21(20)27-23/h5-17H,1-4H3/q+1.

What are the key properties of 3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium?

3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium has a molecular weight of 373.55 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-2-[(1E,3E,5E)-5-(1,3,3-trimethylindol-2-ylidene)penta-1,3-dienyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 177431281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).