3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

C21H21N2O3S2+ — CID 6912477

IUPAC3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESC[n+]1c(/C=C2\Sc3ccccc3N2CCCS(=O)(=O)O)ccc2ccccc21
InChIInChI=1S/C21H20N2O3S2/c1-22-17(12-11-16-7-2-3-8-18(16)22)15-21-23(13-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-12,15H,6,13-14H2,1H3/p+1
InChIKeyDOUDUHOZLVBMBY-UHFFFAOYSA-O
MW413.54 g/mol
LogP3.85
Rot. Bonds5

About 3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid

3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (PubChem CID 6912477) has the molecular formula C21H21N2O3S2+ and a molecular weight of 413.54 g/mol. Its IUPAC name is 3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.

Molecular Properties

Compound Name3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
PubChem CID6912477
Molecular FormulaC21H21N2O3S2+
Molecular Weight413.54 g/mol
Exact Mass413.10
IUPAC Name3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
SMILESC[n+]1c(/C=C2\Sc3ccccc3N2CCCS(=O)(=O)O)ccc2ccccc21
InChIInChI=1S/C21H20N2O3S2/c1-22-17(12-11-16-7-2-3-8-18(16)22)15-21-23(13-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-12,15H,6,13-14H2,1H3/p+1
InChIKeyDOUDUHOZLVBMBY-UHFFFAOYSA-O
XLogP3.85
TPSA61.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.54
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

4-[(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonate
CID 177482646
3-[(2E)-2-[[1-methyl-2-(1-methylbenzimidazol-2-yl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59832345
4-[2-[[3-(4-sulfobutyl)-1,3-benzothiazol-3-ium-2-yl]methylidene]-1,3-benzothiazol-3-yl]butane-1-sulfonic acid
CID 58783071
3-[2-[[1-(3-aminopropyl)quinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 162051975
3-[4-[(Z)-(3-ethyl-1,3-benzothiazol-2-ylidene)methyl]quinolin-1-ium-1-yl]propane-1-sulfonic acid
CID 6912501
3-[(2Z)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propanoate;hydroiodide
CID 138399703
(2Z)-3-ethyl-2-[(1-propylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 15996482
3-[(2Z)-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]benzo[e][1,3]benzothiazol-1-yl]propane-1-sulfonic acid
CID 6912465
3-[(2E)-2-[[2-[4-methoxy-3-(1-methylpyrazol-3-yl)phenyl]-1-methylquinolin-1-ium-4-yl]methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid
CID 59832362
3-(1-chlorophenothiazin-10-yl)propane-1-sulfonic acid
CID 54547856
4-[2-[(Z)-[5-fluoro-3-[4-(methanesulfonamido)-4-oxobutyl]-1,3-benzothiazol-2-ylidene]methyl]quinolin-1-ium-1-yl]butane-1-sulfonate
CID 18714680
(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365

Frequently Asked Questions

What is the IUPAC name of 3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The IUPAC name of 3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid (CID 6912477) is 3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid.
What is the SMILES notation for 3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The canonical SMILES for 3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is C[n+]1c(/C=C2\Sc3ccccc3N2CCCS(=O)(=O)O)ccc2ccccc21.
What is the InChIKey of 3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
The InChIKey is DOUDUHOZLVBMBY-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H20N2O3S2/c1-22-17(12-11-16-7-2-3-8-18(16)22)15-21-23(13-6-14-28(24,25)26)19-9-4-5-10-20(19)27-21/h2-5,7-12,15H,6,13-14H2,1H3/p+1.
What are the key properties of 3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid?
3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid has a molecular weight of 413.54 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z)-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazol-3-yl]propane-1-sulfonic acid is sourced from PubChem (CID 6912477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).