2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole

C22H23N2OS+ — CID 3117476

IUPAC2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole
SMILESCC[n+]1c(C=C2Sc3ccc(OC)cc3N2C)ccc2cc(C)ccc21
InChIInChI=1S/C22H23N2OS/c1-5-24-17(8-7-16-12-15(2)6-10-19(16)24)13-22-23(3)20-14-18(25-4)9-11-21(20)26-22/h6-14H,5H2,1-4H3/q+1
InChIKeyOGZUKRYKRILJKD-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.00
Rot. Bonds3

About 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole

2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole (PubChem CID 3117476) has the molecular formula C22H23N2OS+ and a molecular weight of 363.51 g/mol. Its IUPAC name is 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole
PubChem CID3117476
Molecular FormulaC22H23N2OS+
Molecular Weight363.51 g/mol
Exact Mass363.15
IUPAC Name2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole
SMILESCC[n+]1c(C=C2Sc3ccc(OC)cc3N2C)ccc2cc(C)ccc21
InChIInChI=1S/C22H23N2OS/c1-5-24-17(8-7-16-12-15(2)6-10-19(16)24)13-22-23(3)20-14-18(25-4)9-11-21(20)26-22/h6-14H,5H2,1-4H3/q+1
InChIKeyOGZUKRYKRILJKD-UHFFFAOYSA-N
XLogP5.00
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.00
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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Frequently Asked Questions

What is the IUPAC name of 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole?
The IUPAC name of 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole (CID 3117476) is 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole is CC[n+]1c(C=C2Sc3ccc(OC)cc3N2C)ccc2cc(C)ccc21.
What is the InChIKey of 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole?
The InChIKey is OGZUKRYKRILJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2OS/c1-5-24-17(8-7-16-12-15(2)6-10-19(16)24)13-22-23(3)20-14-18(25-4)9-11-21(20)26-22/h6-14H,5H2,1-4H3/q+1.
What are the key properties of 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole?
2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole has a molecular weight of 363.51 g/mol, XLogP of 5.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 3117476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).