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

C22H23N2OS+ — CID 135706099

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

2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanol (PubChem CID 135706099) has the molecular formula C22H23N2OS+ and a molecular weight of 363.51 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]ethanol.

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]ethanol
• PubChem CID: 135706099
• Molecular Formula: C22H23N2OS+
• Molecular Weight: 363.51 g/mol
• Exact Mass: 363.15
• IUPAC Name: 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanol
• SMILES: C[n+]1c(/C=C/C=C2\CCN(CCO)c3ccccc32)sc2ccccc21
• InChI: InChI=1S/C22H23N2OS/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/h2-12,25H,13-16H2,1H3/q+1
• InChIKey: RBUVFULCWZSVCK-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 27.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.51
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
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]ethanol?

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]ethanol (CID 135706099) is 2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanol.

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]ethanol?

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]ethanol is C[n+]1c(/C=C/C=C2\CCN(CCO)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]ethanol?

The InChIKey is RBUVFULCWZSVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2OS/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/h2-12,25H,13-16H2,1H3/q+1.

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]ethanol?

2-[(4E)-4-[(E)-3-(3-methyl-1,3-benzothiazol-3-ium-2-yl)prop-2-enylidene]-2,3-dihydroquinolin-1-yl]ethanol has a molecular weight of 363.51 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 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]ethanol is sourced from PubChem (CID 135706099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).