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

C23H25N2OS+ — CID 4046540

IUPAC3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
SMILESCCN1C(=Cc2ccc3cc(C)ccc3[n+]2CC)Sc2ccc(OC)cc21
InChIInChI=1S/C23H25N2OS/c1-5-24-18(9-8-17-13-16(3)7-11-20(17)24)14-23-25(6-2)21-15-19(26-4)10-12-22(21)27-23/h7-15H,5-6H2,1-4H3/q+1
InChIKeyPUEMQYFVCQNTAA-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.39
Rot. Bonds4

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

3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole (PubChem CID 4046540) has the molecular formula C23H25N2OS+ and a molecular weight of 377.53 g/mol. Its IUPAC name is 3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
PubChem CID4046540
Molecular FormulaC23H25N2OS+
Molecular Weight377.53 g/mol
Exact Mass377.17
IUPAC Name3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
SMILESCCN1C(=Cc2ccc3cc(C)ccc3[n+]2CC)Sc2ccc(OC)cc21
InChIInChI=1S/C23H25N2OS/c1-5-24-18(9-8-17-13-16(3)7-11-20(17)24)14-23-25(6-2)21-15-19(26-4)10-12-22(21)27-23/h7-15H,5-6H2,1-4H3/q+1
InChIKeyPUEMQYFVCQNTAA-UHFFFAOYSA-N
XLogP5.39
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.39
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 3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
The IUPAC name of 3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole (CID 4046540) is 3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole.
What is the SMILES notation for 3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
The canonical SMILES for 3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole is CCN1C(=Cc2ccc3cc(C)ccc3[n+]2CC)Sc2ccc(OC)cc21.
What is the InChIKey of 3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
The InChIKey is PUEMQYFVCQNTAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2OS/c1-5-24-18(9-8-17-13-16(3)7-11-20(17)24)14-23-25(6-2)21-15-19(26-4)10-12-22(21)27-23/h7-15H,5-6H2,1-4H3/q+1.
What are the key properties of 3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole has a molecular weight of 377.53 g/mol, XLogP of 5.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(1-ethyl-6-methylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole is sourced from PubChem (CID 4046540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).