(2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole

C25H21N2S4+ — CID 6009806

About (2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole

(2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole (PubChem CID 6009806) has the molecular formula C25H21N2S4+ and a molecular weight of 477.73 g/mol. Its IUPAC name is (2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole.

Molecular Properties

• Compound Name: (2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole
• PubChem CID: 6009806
• Molecular Formula: C25H21N2S4+
• Molecular Weight: 477.73 g/mol
• Exact Mass: 477.06
• IUPAC Name: (2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole
• SMILES: CCN1/C(=C\C=C\c2sc3c4ccccc4sc3[n+]2CC)Sc2c1sc1ccccc21
• InChI: InChI=1S/C25H21N2S4/c1-3-26-20(30-22-16-10-5-7-12-18(16)28-24(22)26)14-9-15-21-27(4-2)25-23(31-21)17-11-6-8-13-19(17)29-25/h5-15H,3-4H2,1-2H3/q+1
• InChIKey: LOOFWQBARCGGDQ-UHFFFAOYSA-N
• XLogP: 8.12
• TPSA: 7.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.73
LogP ≤ 5	8.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 (2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole?

The IUPAC name of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole (CID 6009806) is (2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole.

What is the SMILES notation for (2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole?

The canonical SMILES for (2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole is CCN1/C(=C\C=C\c2sc3c4ccccc4sc3[n+]2CC)Sc2c1sc1ccccc21.

What is the InChIKey of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole?

The InChIKey is LOOFWQBARCGGDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2S4/c1-3-26-20(30-22-16-10-5-7-12-18(16)28-24(22)26)14-9-15-21-27(4-2)25-23(31-21)17-11-6-8-13-19(17)29-25/h5-15H,3-4H2,1-2H3/q+1.

What are the key properties of (2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole?

(2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole has a molecular weight of 477.73 g/mol, XLogP of 8.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-3-ethyl-2-[(E)-3-(3-ethyl-[1]benzothiolo[2,3-d][1,3]thiazol-3-ium-2-yl)prop-2-enylidene]-[1]benzothiolo[2,3-d][1,3]thiazole is sourced from PubChem (CID 6009806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).