2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride

C26H20ClN3OS — CID 53255474

IUPAC2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride
SMILESCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc(-c3nc4ccccc4o3)ccc21.[Cl-]
InChIInChI=1S/C26H20N3OS.ClH/c1-28-14-13-17(19-7-3-5-9-21(19)28)16-25-29(2)22-12-11-18(15-24(22)31-25)26-27-20-8-4-6-10-23(20)30-26;/h3-16H,1-2H3;1H/q+1;/p-1
InChIKeyHYOZJXJVYIVKNQ-UHFFFAOYSA-M
MW457.99 g/mol
LogP3.02
Rot. Bonds2

About 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride

2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride (PubChem CID 53255474) has the molecular formula C26H20ClN3OS and a molecular weight of 457.99 g/mol. Its IUPAC name is 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride.

Molecular Properties

Compound Name2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride
PubChem CID53255474
Molecular FormulaC26H20ClN3OS
Molecular Weight457.99 g/mol
Exact Mass457.10
IUPAC Name2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride
SMILESCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc(-c3nc4ccccc4o3)ccc21.[Cl-]
InChIInChI=1S/C26H20N3OS.ClH/c1-28-14-13-17(19-7-3-5-9-21(19)28)16-25-29(2)22-12-11-18(15-24(22)31-25)26-27-20-8-4-6-10-23(20)30-26;/h3-16H,1-2H3;1H/q+1;/p-1
InChIKeyHYOZJXJVYIVKNQ-UHFFFAOYSA-M
XLogP3.02
TPSA33.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.99
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride 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

2-(4-Methylquinolin-6-yl)-1,3-benzoxazole
CID 2421435
6-[5-(1,3-Benzoxazol-2-ylsulfanylmethyl)-3-pyridinyl]-1-methyl-3,4-dihydroquinolin-2-one
CID 78319932
2-(1,3-Benzothiazol-6-yl)-1,3-benzoxazole
CID 21959451
5-Ethylsulfonyl-2-quinolin-6-yl-1,3-benzoxazole
CID 25212337
4-(1,3-Benzoxazol-2-yl)quinoline
CID 618687
5-Ethylsulfonyl-2-quinolin-3-yl-1,3-benzoxazole
CID 53238598
2-Benzyl-5-(1-methylindol-5-yl)-1,3-benzoxazole
CID 90668306
3-Benzooxazol-2-ylquinoline
CID 12513785
2-[(1-Benzylindol-3-yl)sulfanyl-difluoromethyl]-1,3-benzoxazole
CID 15535640
1,3-Bis(2-(quinolin-6-yl)benzo[d]oxazol-5-yl)benzene
CID 86724828
2-[(E)-2-(10-ethylphenothiazin-3-yl)ethenyl]-1,3-benzoxazole
CID 102131298
Methyl 2-[5-[[2-(3-fluorophenyl)-1,3-benzoxazol-5-yl]methylsulfanyl]indol-1-yl]acetate
CID 20770834

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride?
The IUPAC name of 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride (CID 53255474) is 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride.
What is the SMILES notation for 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride?
The canonical SMILES for 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride is CN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc(-c3nc4ccccc4o3)ccc21.[Cl-].
What is the InChIKey of 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride?
The InChIKey is HYOZJXJVYIVKNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H20N3OS.ClH/c1-28-14-13-17(19-7-3-5-9-21(19)28)16-25-29(2)22-12-11-18(15-24(22)31-25)26-27-20-8-4-6-10-23(20)30-26;/h3-16H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride?
2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride has a molecular weight of 457.99 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole chloride is sourced from PubChem (CID 53255474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).