(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride

C19H17ClN2S — CID 155526350

IUPAC(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride
SMILESCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2ccccc21.[Cl-]
InChIInChI=1S/C19H17N2S.ClH/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyVNLGWHZLSAHKKU-UHFFFAOYSA-M
MW340.88 g/mol
LogP1.21
Rot. Bonds1

About (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride

(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride (PubChem CID 155526350) has the molecular formula C19H17ClN2S and a molecular weight of 340.88 g/mol. Its IUPAC name is (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride.

Molecular Properties

Compound Name(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride
PubChem CID155526350
Molecular FormulaC19H17ClN2S
Molecular Weight340.88 g/mol
Exact Mass340.08
IUPAC Name(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride
SMILESCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2ccccc21.[Cl-]
InChIInChI=1S/C19H17N2S.ClH/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19;/h3-13H,1-2H3;1H/q+1;/p-1
InChIKeyVNLGWHZLSAHKKU-UHFFFAOYSA-M
XLogP1.21
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.88
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride?
The IUPAC name of (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride (CID 155526350) is (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride.
What is the SMILES notation for (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride?
The canonical SMILES for (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride is CN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2ccccc21.[Cl-].
What is the InChIKey of (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride?
The InChIKey is VNLGWHZLSAHKKU-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H17N2S.ClH/c1-20-12-11-14(15-7-3-4-8-16(15)20)13-19-21(2)17-9-5-6-10-18(17)22-19;/h3-13H,1-2H3;1H/q+1;/p-1.
What are the key properties of (2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride?
(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride has a molecular weight of 340.88 g/mol, XLogP of 1.21, 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-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole chloride is sourced from PubChem (CID 155526350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).