3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole

C22H23N2OS2+ — CID 4167411

IUPAC3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
SMILESCCN1C(=Cc2scc(-c3ccccc3)[n+]2CC)Sc2ccc(OC)cc21
InChIInChI=1S/C22H23N2OS2/c1-4-23-18-13-17(25-3)11-12-20(18)27-22(23)14-21-24(5-2)19(15-26-21)16-9-7-6-8-10-16/h6-15H,4-5H2,1-3H3/q+1
InChIKeyPPWHCCQHQNJBFJ-UHFFFAOYSA-N
MW395.57 g/mol
LogP5.66
Rot. Bonds5

About 3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole

3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole (PubChem CID 4167411) has the molecular formula C22H23N2OS2+ and a molecular weight of 395.57 g/mol. Its IUPAC name is 3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole.

Molecular Properties

Compound Name3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
PubChem CID4167411
Molecular FormulaC22H23N2OS2+
Molecular Weight395.57 g/mol
Exact Mass395.12
IUPAC Name3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
SMILESCCN1C(=Cc2scc(-c3ccccc3)[n+]2CC)Sc2ccc(OC)cc21
InChIInChI=1S/C22H23N2OS2/c1-4-23-18-13-17(25-3)11-12-20(18)27-22(23)14-21-24(5-2)19(15-26-21)16-9-7-6-8-10-16/h6-15H,4-5H2,1-3H3/q+1
InChIKeyPPWHCCQHQNJBFJ-UHFFFAOYSA-N
XLogP5.66
TPSA16.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.57
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole
CID 45488821
3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole iodide
CID 158804458
3-[2-[(E)-[3-ethyl-6-[(E)-2-(4-methoxyphenyl)ethenyl]-1,3-benzothiazol-2-ylidene]methyl]-4-phenyl-1,3-thiazol-3-ium-3-yl]propane-1-sulfonic acid
CID 135487830
(2Z)-3-ethyl-2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-6-phenyl-1,3-benzothiazole
CID 6073677
3-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-3-ium-2-yl)methylidene]butylidene]-5-methoxy-1,3-benzothiazole iodide
CID 91870624
1-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)butan-2-one
CID 2894069
2-[2-[(1-ethyl-6-methoxyquinolin-1-ium-2-yl)methylidene]-5-phenyl-1,3-benzothiazol-3-yl]ethanol
CID 54587941
1-ethyl-2-[2-[(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)methyl]but-1-enyl]-5-methoxythieno[2,3-e][1,3]benzothiazol-1-ium
CID 4252022
(2Z)-3-ethyl-2-ethylidene-6-methoxy-1,3-benzothiazole
CID 59989538
3-ethyl-2-[(1-methyl-2,6-diphenylpyridin-1-ium-4-yl)methylidene]-1,3-benzothiazole
CID 75984175
5-methoxy-2-[(3-methyl-1,3-benzothiazol-3-ium-2-yl)methylidene]-3-prop-2-enyl-1,3-benzothiazole
CID 4205753
2-[(1-ethylquinolin-2-ylidene)methyl]-4-(4-methoxyphenyl)-3-methyl-1,3-thiazol-3-ium iodide
CID 162257011

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
The IUPAC name of 3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole (CID 4167411) is 3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole.
What is the SMILES notation for 3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
The canonical SMILES for 3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole is CCN1C(=Cc2scc(-c3ccccc3)[n+]2CC)Sc2ccc(OC)cc21.
What is the InChIKey of 3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
The InChIKey is PPWHCCQHQNJBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N2OS2/c1-4-23-18-13-17(25-3)11-12-20(18)27-22(23)14-21-24(5-2)19(15-26-21)16-9-7-6-8-10-16/h6-15H,4-5H2,1-3H3/q+1.
What are the key properties of 3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole?
3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole has a molecular weight of 395.57 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[(3-ethyl-4-phenyl-1,3-thiazol-3-ium-2-yl)methylidene]-5-methoxy-1,3-benzothiazole is sourced from PubChem (CID 4167411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).