3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium

C22H23N2S+ — CID 89086626

About 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium

3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium (PubChem CID 89086626) has the molecular formula C22H23N2S+ and a molecular weight of 347.51 g/mol. Its IUPAC name is 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
• PubChem CID: 89086626
• Molecular Formula: C22H23N2S+
• Molecular Weight: 347.51 g/mol
• Exact Mass: 347.16
• IUPAC Name: 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
• SMILES: CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Cc2ccccc21
• InChI: InChI=1S/C22H23N2S/c1-3-23-18(16-17-10-5-6-12-19(17)23)11-9-15-22-24(4-2)20-13-7-8-14-21(20)25-22/h5-15H,3-4,16H2,1-2H3/q+1
• InChIKey: KOSBZRLGPFQWQP-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	347.51
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?

The IUPAC name of 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium (CID 89086626) is 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium.

What is the SMILES notation for 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?

The canonical SMILES for 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium is CCN1C(=CC=Cc2sc3ccccc3[n+]2CC)Cc2ccccc21.

What is the InChIKey of 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?

The InChIKey is KOSBZRLGPFQWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2S/c1-3-23-18(16-17-10-5-6-12-19(17)23)11-9-15-22-24(4-2)20-13-7-8-14-21(20)25-22/h5-15H,3-4,16H2,1-2H3/q+1.

What are the key properties of 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?

3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium has a molecular weight of 347.51 g/mol, XLogP of 5.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[3-(1-ethyl-3H-indol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 89086626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).