(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole

C20H19N2OS+ — CID 6620992

IUPAC(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole
SMILESCOc1ccc2c(ccc(/C=C3\Sc4ccccc4N3C)[n+]2C)c1
InChIInChI=1S/C20H19N2OS/c1-21-15(9-8-14-12-16(23-3)10-11-17(14)21)13-20-22(2)18-6-4-5-7-19(18)24-20/h4-13H,1-3H3/q+1
InChIKeyHIRNGMIIEYFTDX-UHFFFAOYSA-N
MW335.45 g/mol
LogP4.21
Rot. Bonds2

About (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole

(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole (PubChem CID 6620992) has the molecular formula C20H19N2OS+ and a molecular weight of 335.45 g/mol. Its IUPAC name is (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole
PubChem CID6620992
Molecular FormulaC20H19N2OS+
Molecular Weight335.45 g/mol
Exact Mass335.12
IUPAC Name(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole
SMILESCOc1ccc2c(ccc(/C=C3\Sc4ccccc4N3C)[n+]2C)c1
InChIInChI=1S/C20H19N2OS/c1-21-15(9-8-14-12-16(23-3)10-11-17(14)21)13-20-22(2)18-6-4-5-7-19(18)24-20/h4-13H,1-3H3/q+1
InChIKeyHIRNGMIIEYFTDX-UHFFFAOYSA-N
XLogP4.21
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

Ethanamine, N,N-dimethyl-2-((3-(2-methoxyphenyl)-2-quinolinyl)thio)-, monohydrochloride
CID 3069816
1-[(1,3-Benzothiazol-2-ylthio)acetyl]-6-methoxy-2,2,4-trimethyl-1,2,3,4-tetrahydroquinoline
CID 2918857
Quinolinium, 1-ethyl-2-(ethylthio)-6-methoxy-, iodide (1:1)
CID 114298
3-(2,7-Dimethoxyacridin-9-ylthio)propan-1-amine
CID 53390843
1-[4-(4-methoxyphenyl)-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl]-N,N-dimethylmethanamine
CID 10760342
17-Methoxy-11,21-dimethyl-11,21-diazatetracyclo[12.7.0.03,8.015,20]henicosa-1(14),3,5,7,15(20),16,18-heptaene
CID 16665071
5-(benzyloxy)-1,2-dimethyl-1H-indole
CID 975124
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-phenyl-4H-pyrrolo[2,1-c][1,4]benzothiazin-1-yl)methyl]ethanamine
CID 15190384
2-[3-(4-methoxyphenyl)quinolin-2-yl]sulfanyl-N,N-dimethylethanamine;hydrochloride
CID 13200248
(2Z)-2-[[1-(2-methoxyphenyl)-2,6-dimethylpyridin-1-ium-4-yl]methylidene]-3-methyl-1,3-benzothiazole iodide
CID 16196349
8-Methoxy-2-methyl-5-phenethyl-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole
CID 44126270
1-(4-Methoxy-2-methylphenyl)-4-methyl-2,3-dihydropyrrolo[3,2-c]quinoline
CID 44366347

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole (CID 6620992) is (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole is COc1ccc2c(ccc(/C=C3\Sc4ccccc4N3C)[n+]2C)c1.
What is the InChIKey of (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole?
The InChIKey is HIRNGMIIEYFTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N2OS/c1-21-15(9-8-14-12-16(23-3)10-11-17(14)21)13-20-22(2)18-6-4-5-7-19(18)24-20/h4-13H,1-3H3/q+1.
What are the key properties of (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole?
(2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole has a molecular weight of 335.45 g/mol, XLogP of 4.21, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6-methoxy-1-methylquinolin-1-ium-2-yl)methylidene]-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 6620992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).