3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid

C22H23N2O3S2+ — CID 6912501

IUPAC3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCN1/C(=C/c2cc[n+](CCCS(=O)(=O)O)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C22H22N2O3S2/c1-2-24-20-10-5-6-11-21(20)28-22(24)16-17-12-14-23(13-7-15-29(25,26)27)19-9-4-3-8-18(17)19/h3-6,8-12,14,16H,2,7,13,15H2,1H3/p+1
InChIKeyNWFOOWBBBGNCKO-UHFFFAOYSA-O
MW427.57 g/mol
LogP4.34
Rot. Bonds6

About 3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid

3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid (PubChem CID 6912501) has the molecular formula C22H23N2O3S2+ and a molecular weight of 427.57 g/mol. Its IUPAC name is 3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
PubChem CID6912501
Molecular FormulaC22H23N2O3S2+
Molecular Weight427.57 g/mol
Exact Mass427.11
IUPAC Name3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
SMILESCCN1/C(=C/c2cc[n+](CCCS(=O)(=O)O)c3ccccc23)Sc2ccccc21
InChIInChI=1S/C22H22N2O3S2/c1-2-24-20-10-5-6-11-21(20)28-22(24)16-17-12-14-23(13-7-15-29(25,26)27)19-9-4-3-8-18(17)19/h3-6,8-12,14,16H,2,7,13,15H2,1H3/p+1
InChIKeyNWFOOWBBBGNCKO-UHFFFAOYSA-O
XLogP4.34
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid with MolForge

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Related Compounds

3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 162051975
3-[4-[(E,3E)-3-(1-ethylquinolin-2-ylidene)prop-1-enyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 6612237
3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
2-[4-[(2E)-2-[[1-[4-[bis(2-hydroxyethyl)amino]butyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]butyl-(2-hydroxyethyl)amino]ethanol
CID 164844441
trimethyl-[3-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]azanium diiodide
CID 10283003
[7-dimethylazaniumylidene-1,9-bis[4-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]nonan-3-ylidene]-dimethylazanium
CID 91258830
11-[4-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]undecanoic acid
CID 124635360
carbanide;3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)prop-2-enylidene]-1,3-benzothiazole
CID 158866505
(2Z)-3-methyl-2-[[1-[3-[4-[1-[3-[4-[(E)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]propyl]quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazole
CID 177455757
3-[6-chloro-2-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]-1,3-benzothiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 22331881
3-ethyl-2-[3-(1-ethylquinolin-1-ium-4-yl)-2-phenylprop-2-enylidene]-1,3-benzothiazole
CID 76835307
3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 6912477

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid (CID 6912501) is 3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid is CCN1/C(=C/c2cc[n+](CCCS(=O)(=O)O)c3ccccc23)Sc2ccccc21.
What is the InChIKey of 3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid?
The InChIKey is NWFOOWBBBGNCKO-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N2O3S2/c1-2-24-20-10-5-6-11-21(20)28-22(24)16-17-12-14-23(13-7-15-29(25,26)27)19-9-4-3-8-18(17)19/h3-6,8-12,14,16H,2,7,13,15H2,1H3/p+1.
What are the key properties of 3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid?
3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid has a molecular weight of 427.57 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid is sourced from PubChem (CID 6912501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).