(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole

C23H19N2S+ — CID 58637873

IUPAC(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCN1/C(=C/c2ccc3ccc4ccccc4c3[n+]2C)Sc2ccccc21
InChIInChI=1S/C23H19N2S/c1-24-18(15-22-25(2)20-9-5-6-10-21(20)26-22)14-13-17-12-11-16-7-3-4-8-19(16)23(17)24/h3-15H,1-2H3/q+1
InChIKeyWNHZNHHWFFXOBD-UHFFFAOYSA-N
MW355.49 g/mol
LogP5.36
Rot. Bonds1

About (2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole

(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole (PubChem CID 58637873) has the molecular formula C23H19N2S+ and a molecular weight of 355.49 g/mol. Its IUPAC name is (2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
PubChem CID58637873
Molecular FormulaC23H19N2S+
Molecular Weight355.49 g/mol
Exact Mass355.13
IUPAC Name(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
SMILESCN1/C(=C/c2ccc3ccc4ccccc4c3[n+]2C)Sc2ccccc21
InChIInChI=1S/C23H19N2S/c1-24-18(15-22-25(2)20-9-5-6-10-21(20)26-22)14-13-17-12-11-16-7-3-4-8-19(16)23(17)24/h3-15H,1-2H3/q+1
InChIKeyWNHZNHHWFFXOBD-UHFFFAOYSA-N
XLogP5.36
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.49
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2-[(1,6-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 45489365
(2E)-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 134123993
(2Z)-6-chloro-3-methyl-2-[(1-methylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 134094351
2-[(6,8-dimethyl-1-prop-2-enylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 171149874
(2E)-3-methyl-2-[(1,2,6-trimethylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 177469325
2-[3-[5,5-dimethyl-3-[(3-methyl-1,3-benzothiazol-2-ylidene)methyl]cyclohex-2-en-1-ylidene]prop-1-enyl]-1-methylbenzo[e][1,3]benzoxazol-1-ium
CID 59088428
3-methyl-2-[(1,4,6-trimethylpyrimidin-1-ium-2-yl)methylidene]-1,3-benzothiazole
CID 59079256
2-[2-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]pyridin-1-ium-1-yl]ethanol iodide
CID 24747118
3-methyl-2-[(1-propylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 66612019
(2Z)-3-methyl-2-[(1-prop-2-enylpyridin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 45489310
2-(3-methyl-1,3-benzothiazol-2-ylidene)-1-naphthalen-2-ylethanone
CID 67980740
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 (2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of (2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole (CID 58637873) is (2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole is CN1/C(=C/c2ccc3ccc4ccccc4c3[n+]2C)Sc2ccccc21.
What is the InChIKey of (2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
The InChIKey is WNHZNHHWFFXOBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N2S/c1-24-18(15-22-25(2)20-9-5-6-10-21(20)26-22)14-13-17-12-11-16-7-3-4-8-19(16)23(17)24/h3-15H,1-2H3/q+1.
What are the key properties of (2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole?
(2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole has a molecular weight of 355.49 g/mol, XLogP of 5.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-3-methyl-2-[(1-methylbenzo[h]quinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 58637873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).