3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium

C26H29N2S+ — CID 4158080

About 3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium

3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium (PubChem CID 4158080) has the molecular formula C26H29N2S+ and a molecular weight of 401.60 g/mol. Its IUPAC name is 3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium.

Molecular Properties

• Compound Name: 3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium
• PubChem CID: 4158080
• Molecular Formula: C26H29N2S+
• Molecular Weight: 401.60 g/mol
• Exact Mass: 401.20
• IUPAC Name: 3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium
• SMILES: CC[n+]1c(C=CC=C2N(C)c3ccccc3C2(C)C)sc(C)c1-c1ccccc1
• InChI: InChI=1S/C26H29N2S/c1-6-28-24(29-19(2)25(28)20-13-8-7-9-14-20)18-12-17-23-26(3,4)21-15-10-11-16-22(21)27(23)5/h7-18H,6H2,1-5H3/q+1
• InChIKey: FXFRCVKSVQRERL-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	401.60
LogP ≤ 5	6.36
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-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium?

The IUPAC name of 3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium (CID 4158080) is 3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium.

What is the SMILES notation for 3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium?

The canonical SMILES for 3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium is CC[n+]1c(C=CC=C2N(C)c3ccccc3C2(C)C)sc(C)c1-c1ccccc1.

What is the InChIKey of 3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium?

The InChIKey is FXFRCVKSVQRERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N2S/c1-6-28-24(29-19(2)25(28)20-13-8-7-9-14-20)18-12-17-23-26(3,4)21-15-10-11-16-22(21)27(23)5/h7-18H,6H2,1-5H3/q+1.

What are the key properties of 3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium?

3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium has a molecular weight of 401.60 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-methyl-4-phenyl-2-[3-(1,3,3-trimethylindol-2-ylidene)prop-1-enyl]-1,3-thiazol-3-ium is sourced from PubChem (CID 4158080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).