4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide

C19H15IN2OS — CID 135534620

IUPAC4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide
SMILESC[n+]1c(/C=C/c2ccnc3c(O)cccc23)sc2ccccc21.[I-]
InChIInChI=1S/C19H14N2OS.HI/c1-21-15-6-2-3-8-17(15)23-18(21)10-9-13-11-12-20-19-14(13)5-4-7-16(19)22;/h2-12H,1H3;1H
InChIKeyJESITJKLFMUUTL-UHFFFAOYSA-N
MW446.31 g/mol
LogP1.15
Rot. Bonds2

About 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide

4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide (PubChem CID 135534620) has the molecular formula C19H15IN2OS and a molecular weight of 446.31 g/mol. Its IUPAC name is 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide.

Molecular Properties

Compound Name4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide
PubChem CID135534620
Molecular FormulaC19H15IN2OS
Molecular Weight446.31 g/mol
Exact Mass445.99
IUPAC Name4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide
SMILESC[n+]1c(/C=C/c2ccnc3c(O)cccc23)sc2ccccc21.[I-]
InChIInChI=1S/C19H14N2OS.HI/c1-21-15-6-2-3-8-17(15)23-18(21)10-9-13-11-12-20-19-14(13)5-4-7-16(19)22;/h2-12H,1H3;1H
InChIKeyJESITJKLFMUUTL-UHFFFAOYSA-N
XLogP1.15
TPSA37.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.31
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide?
The IUPAC name of 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide (CID 135534620) is 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide.
What is the SMILES notation for 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide?
The canonical SMILES for 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide is C[n+]1c(/C=C/c2ccnc3c(O)cccc23)sc2ccccc21.[I-].
What is the InChIKey of 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide?
The InChIKey is JESITJKLFMUUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2OS.HI/c1-21-15-6-2-3-8-17(15)23-18(21)10-9-13-11-12-20-19-14(13)5-4-7-16(19)22;/h2-12H,1H3;1H.
What are the key properties of 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide?
4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide has a molecular weight of 446.31 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(3-methyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]quinolin-8-ol iodide is sourced from PubChem (CID 135534620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).