(2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

C20H19N2S+ — CID 134100946

IUPAC(2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILESCc1ccc2c(c1)N(C)/C(=C\c1cc[n+](C)c3ccccc13)S2
InChIInChI=1S/C20H19N2S/c1-14-8-9-19-18(12-14)22(3)20(23-19)13-15-10-11-21(2)17-7-5-4-6-16(15)17/h4-13H,1-3H3/q+1
InChIKeyJDAXBLZJXPUFFO-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.51
Rot. Bonds1

About (2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole

(2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole (PubChem CID 134100946) has the molecular formula C20H19N2S+ and a molecular weight of 319.45 g/mol. Its IUPAC name is (2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole.

Molecular Properties

Compound Name(2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
PubChem CID134100946
Molecular FormulaC20H19N2S+
Molecular Weight319.45 g/mol
Exact Mass319.13
IUPAC Name(2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole
SMILESCc1ccc2c(c1)N(C)/C(=C\c1cc[n+](C)c3ccccc13)S2
InChIInChI=1S/C20H19N2S/c1-14-8-9-19-18(12-14)22(3)20(23-19)13-15-10-11-21(2)17-7-5-4-6-16(15)17/h4-13H,1-3H3/q+1
InChIKeyJDAXBLZJXPUFFO-UHFFFAOYSA-N
XLogP4.51
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 54.51
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 (2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The IUPAC name of (2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole (CID 134100946) is (2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole.
What is the SMILES notation for (2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The canonical SMILES for (2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole is Cc1ccc2c(c1)N(C)/C(=C\c1cc[n+](C)c3ccccc13)S2.
What is the InChIKey of (2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
The InChIKey is JDAXBLZJXPUFFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2S/c1-14-8-9-19-18(12-14)22(3)20(23-19)13-15-10-11-21(2)17-7-5-4-6-16(15)17/h4-13H,1-3H3/q+1.
What are the key properties of (2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole?
(2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole has a molecular weight of 319.45 g/mol, XLogP of 4.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,5-dimethyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazole is sourced from PubChem (CID 134100946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).