2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate

C22H22N2OS — CID 135706098

About 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate

2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate (PubChem CID 135706098) has the molecular formula C22H22N2OS and a molecular weight of 362.50 g/mol. Its IUPAC name is 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate.

Molecular Properties

• Compound Name: 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate
• PubChem CID: 135706098
• Molecular Formula: C22H22N2OS
• Molecular Weight: 362.50 g/mol
• Exact Mass: 362.15
• IUPAC Name: 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate
• SMILES: C[n+]1c(/C=C/C=C2\CCN(CC[O-])c3ccccc32)sc2ccccc21
• InChI: InChI=1S/C22H22N2OS/c1-23-20-10-4-5-11-21(20)26-22(23)12-6-7-17-13-14-24(15-16-25)19-9-3-2-8-18(17)19/h2-12H,13-16H2,1H3
• InChIKey: VNYXGDQXWLGEEF-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 30.18 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.50
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate?

The IUPAC name of 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate (CID 135706098) is 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate.

What is the SMILES notation for 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate?

The canonical SMILES for 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate is C[n+]1c(/C=C/C=C2\CCN(CC[O-])c3ccccc32)sc2ccccc21.

What is the InChIKey of 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate?

The InChIKey is VNYXGDQXWLGEEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2OS/c1-23-20-10-4-5-11-21(20)26-22(23)12-6-7-17-13-14-24(15-16-25)19-9-3-2-8-18(17)19/h2-12H,13-16H2,1H3.

What are the key properties of 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate?

2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate has a molecular weight of 362.50 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanolate is sourced from PubChem (CID 135706098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).