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

C22H23N2OS+ — CID 22310320

IUPAC(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
SMILESCCN1/C(=C/c2ccc3ccccc3[n+]2CC)Sc2ccc(OC)cc21
InChIInChI=1S/C22H23N2OS/c1-4-23-17(11-10-16-8-6-7-9-19(16)23)14-22-24(5-2)20-15-18(25-3)12-13-21(20)26-22/h6-15H,4-5H2,1-3H3/q+1
InChIKeySYRCOBBIRUWSGQ-UHFFFAOYSA-N
MW363.51 g/mol
LogP5.09
Rot. Bonds4

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

(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole (PubChem CID 22310320) has the molecular formula C22H23N2OS+ and a molecular weight of 363.51 g/mol. Its IUPAC name is (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
PubChem CID22310320
Molecular FormulaC22H23N2OS+
Molecular Weight363.51 g/mol
Exact Mass363.15
IUPAC Name(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
SMILESCCN1/C(=C/c2ccc3ccccc3[n+]2CC)Sc2ccc(OC)cc21
InChIInChI=1S/C22H23N2OS/c1-4-23-17(11-10-16-8-6-7-9-19(16)23)14-22-24(5-2)20-15-18(25-3)12-13-21(20)26-22/h6-15H,4-5H2,1-3H3/q+1
InChIKeySYRCOBBIRUWSGQ-UHFFFAOYSA-N
XLogP5.09
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.51
LogP ≤ 55.09
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-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
The IUPAC name of (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole (CID 22310320) is (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole.
What is the SMILES notation for (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
The canonical SMILES for (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole is CCN1/C(=C/c2ccc3ccccc3[n+]2CC)Sc2ccc(OC)cc21.
What is the InChIKey of (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
The InChIKey is SYRCOBBIRUWSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2OS/c1-4-23-17(11-10-16-8-6-7-9-19(16)23)14-22-24(5-2)20-15-18(25-3)12-13-21(20)26-22/h6-15H,4-5H2,1-3H3/q+1.
What are the key properties of (2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
(2Z)-3-ethyl-2-[(1-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole has a molecular weight of 363.51 g/mol, XLogP of 5.09, 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-ethylquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole is sourced from PubChem (CID 22310320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).