(2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole

C27H25N2S+ — CID 10223248

About (2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole

(2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole (PubChem CID 10223248) has the molecular formula C27H25N2S+ and a molecular weight of 409.58 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole.

Molecular Properties

• Compound Name: (2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
• PubChem CID: 10223248
• Molecular Formula: C27H25N2S+
• Molecular Weight: 409.58 g/mol
• Exact Mass: 409.17
• IUPAC Name: (2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole
• SMILES: CCN1/C(=C/C=C\c2ccc3ccccc3[n+]2CC)Sc2c1ccc1ccccc21
• InChI: InChI=1S/C27H25N2S/c1-3-28-22(18-16-21-11-6-8-14-24(21)28)12-9-15-26-29(4-2)25-19-17-20-10-5-7-13-23(20)27(25)30-26/h5-19H,3-4H2,1-2H3/q+1
• InChIKey: APSKDNKOTXMDGR-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 7.12 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	409.58
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole?

The IUPAC name of (2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole (CID 10223248) is (2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole.

What is the SMILES notation for (2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole?

The canonical SMILES for (2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole is CCN1/C(=C/C=C\c2ccc3ccccc3[n+]2CC)Sc2c1ccc1ccccc21.

What is the InChIKey of (2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole?

The InChIKey is APSKDNKOTXMDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N2S/c1-3-28-22(18-16-21-11-6-8-14-24(21)28)12-9-15-26-29(4-2)25-19-17-20-10-5-7-13-23(20)27(25)30-26/h5-19H,3-4H2,1-2H3/q+1.

What are the key properties of (2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole?

(2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole has a molecular weight of 409.58 g/mol, XLogP of 6.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-3-ethyl-2-[(Z)-3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]benzo[g][1,3]benzothiazole is sourced from PubChem (CID 10223248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).