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

C23H25N2OS+ — CID 15992786

IUPAC(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole
SMILESCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(C)cc21
InChIInChI=1S/C23H25N2OS/c1-5-24-18(9-8-17-14-19(26-4)10-11-20(17)24)15-23-25(6-2)21-13-16(3)7-12-22(21)27-23/h7-15H,5-6H2,1-4H3/q+1
InChIKeyAVHYLEXQSHBDAB-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.39
Rot. Bonds4

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

(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole (PubChem CID 15992786) has the molecular formula C23H25N2OS+ and a molecular weight of 377.53 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole
PubChem CID15992786
Molecular FormulaC23H25N2OS+
Molecular Weight377.53 g/mol
Exact Mass377.17
IUPAC Name(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole
SMILESCCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(C)cc21
InChIInChI=1S/C23H25N2OS/c1-5-24-18(9-8-17-14-19(26-4)10-11-20(17)24)15-23-25(6-2)21-13-16(3)7-12-22(21)27-23/h7-15H,5-6H2,1-4H3/q+1
InChIKeyAVHYLEXQSHBDAB-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 (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole?
The IUPAC name of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole (CID 15992786) is (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole is CCN1/C(=C/c2ccc3cc(OC)ccc3[n+]2CC)Sc2ccc(C)cc21.
What is the InChIKey of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole?
The InChIKey is AVHYLEXQSHBDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N2OS/c1-5-24-18(9-8-17-14-19(26-4)10-11-20(17)24)15-23-25(6-2)21-13-16(3)7-12-22(21)27-23/h7-15H,5-6H2,1-4H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole?
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-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 (2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methyl-1,3-benzothiazole is sourced from PubChem (CID 15992786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).