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

C23H25N2S+ — CID 2859122

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

3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium (PubChem CID 2859122) has the molecular formula C23H25N2S+ and a molecular weight of 361.53 g/mol. Its IUPAC name is 3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium.

Molecular Properties

• Compound Name: 3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
• PubChem CID: 2859122
• Molecular Formula: C23H25N2S+
• Molecular Weight: 361.53 g/mol
• Exact Mass: 361.17
• IUPAC Name: 3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium
• SMILES: CC[n+]1c(C=CC=C2N(C)c3ccccc3C2(C)C)sc2ccccc21
• InChI: InChI=1S/C23H25N2S/c1-5-25-19-13-8-9-14-20(19)26-22(25)16-10-15-21-23(2,3)17-11-6-7-12-18(17)24(21)4/h6-16H,5H2,1-4H3/q+1
• InChIKey: NIAOXEKTWMHVEO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.53
LogP ≤ 5	5.53
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-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium?

The IUPAC name of 3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium (CID 2859122) is 3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium.

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

The canonical SMILES for 3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium is CC[n+]1c(C=CC=C2N(C)c3ccccc3C2(C)C)sc2ccccc21.

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

The InChIKey is NIAOXEKTWMHVEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2S/c1-5-25-19-13-8-9-14-20(19)26-22(25)16-10-15-21-23(2,3)17-11-6-7-12-18(17)24(21)4/h6-16H,5H2,1-4H3/q+1.

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

3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium has a molecular weight of 361.53 g/mol, XLogP of 5.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-benzothiazol-3-ium is sourced from PubChem (CID 2859122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).