6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole

C19H20N3S2+ — CID 76636041

IUPAC6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCN1C(=Cc2ccc3ccccc3[n+]2CC)Sc2nc(C)sc21
InChIInChI=1S/C19H20N3S2/c1-4-21-15(11-10-14-8-6-7-9-16(14)21)12-17-22(5-2)19-18(24-17)20-13(3)23-19/h6-12H,4-5H2,1-3H3/q+1
InChIKeySAXPQWTXKZYSRS-UHFFFAOYSA-N
MW354.52 g/mol
LogP4.84
Rot. Bonds3

About 6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole

6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole (PubChem CID 76636041) has the molecular formula C19H20N3S2+ and a molecular weight of 354.52 g/mol. Its IUPAC name is 6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole.

Molecular Properties

Compound Name6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole
PubChem CID76636041
Molecular FormulaC19H20N3S2+
Molecular Weight354.52 g/mol
Exact Mass354.11
IUPAC Name6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole
SMILESCCN1C(=Cc2ccc3ccccc3[n+]2CC)Sc2nc(C)sc21
InChIInChI=1S/C19H20N3S2/c1-4-21-15(11-10-14-8-6-7-9-16(14)21)12-17-22(5-2)19-18(24-17)20-13(3)23-19/h6-12H,4-5H2,1-3H3/q+1
InChIKeySAXPQWTXKZYSRS-UHFFFAOYSA-N
XLogP4.84
TPSA20.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.52
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole?
The IUPAC name of 6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole (CID 76636041) is 6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole.
What is the SMILES notation for 6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole?
The canonical SMILES for 6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole is CCN1C(=Cc2ccc3ccccc3[n+]2CC)Sc2nc(C)sc21.
What is the InChIKey of 6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole?
The InChIKey is SAXPQWTXKZYSRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N3S2/c1-4-21-15(11-10-14-8-6-7-9-16(14)21)12-17-22(5-2)19-18(24-17)20-13(3)23-19/h6-12H,4-5H2,1-3H3/q+1.
What are the key properties of 6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole?
6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole has a molecular weight of 354.52 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-5-[(1-ethylquinolin-1-ium-2-yl)methylidene]-2-methyl-[1,3]thiazolo[5,4-d][1,3]thiazole is sourced from PubChem (CID 76636041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).