2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole

C20H19N2S+ — CID 3093347

IUPAC2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole
SMILESCc1cc(C=C2Sc3ccccc3N2C)[n+](C)c2ccccc12
InChIInChI=1S/C20H19N2S/c1-14-12-15(21(2)17-9-5-4-8-16(14)17)13-20-22(3)18-10-6-7-11-19(18)23-20/h4-13H,1-3H3/q+1
InChIKeyRPTMJVXFFUTCFQ-UHFFFAOYSA-N
MW319.45 g/mol
LogP4.51
Rot. Bonds1

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

2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole (PubChem CID 3093347) has the molecular formula C20H19N2S+ and a molecular weight of 319.45 g/mol. Its IUPAC name is 2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole
PubChem CID3093347
Molecular FormulaC20H19N2S+
Molecular Weight319.45 g/mol
Exact Mass319.13
IUPAC Name2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole
SMILESCc1cc(C=C2Sc3ccccc3N2C)[n+](C)c2ccccc12
InChIInChI=1S/C20H19N2S/c1-14-12-15(21(2)17-9-5-4-8-16(14)17)13-20-22(3)18-10-6-7-11-19(18)23-20/h4-13H,1-3H3/q+1
InChIKeyRPTMJVXFFUTCFQ-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': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

Mebhydrolin
CID 22530
Thiazole Orange
CID 6438345
2-((2-(Dimethylamino)ethyl)thio)-3-phenylquinoline
CID 122265
AC 93253
CID 16078948
9-Methyl-3-[1-(2-methylquinolin-4-yl)ethenyl]carbazole
CID 135393502
Ethanamine, N,N-dimethyl-2-((3-phenyl-2-quinolinyl)thio)-, hydrochloride (1:1)
CID 174433
(2Z)-2-[(1-ethyl-8-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
CID 16192857
2-[4-(methylthio)benzyl]-2,3,4,9-tetrahydro-1H-beta-carboline
CID 766049
Quinolinium, 1-ethyl-2-((3-ethyl-5-(3-methyl-2(3H)-benzothiazolylidene)-4-oxo-2-thiazolidinylidene)methyl)-, acetate, hydrate (1:1:3)
CID 6448746
(2Z)-3-butyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-1,3-benzothiazole iodide
CID 16188269
3-Ethyl-2-[3-(1,3,3-trimethyl-1,3-dihydro-2H-indol-2-ylidene)-1-propen-1-yl]-1,3-benzothiazol-3-ium
CID 2859122
methyl 1-methyl-3-[(4-methyl-1-piperazinyl)methyl]-1H-indol-2-yl sulfide
CID 23723145

Frequently Asked Questions

What is the IUPAC name of 2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of 2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole (CID 3093347) is 2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole is Cc1cc(C=C2Sc3ccccc3N2C)[n+](C)c2ccccc12.
What is the InChIKey of 2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is RPTMJVXFFUTCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2S/c1-14-12-15(21(2)17-9-5-4-8-16(14)17)13-20-22(3)18-10-6-7-11-19(18)23-20/h4-13H,1-3H3/q+1.
What are the key properties of 2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole?
2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-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 2-[(1,4-dimethylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 3093347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).