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

C26H20N3OS+ — CID 10210654

IUPAC2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole
SMILESCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc(-c3nc4ccccc4o3)ccc21
InChIInChI=1S/C26H20N3OS/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/q+1
InChIKeyUZKXDKNAMZZJGO-UHFFFAOYSA-N
MW422.53 g/mol
LogP6.01
Rot. Bonds2

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

2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole (PubChem CID 10210654) has the molecular formula C26H20N3OS+ and a molecular weight of 422.53 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.

Molecular Properties

Compound Name2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole
PubChem CID10210654
Molecular FormulaC26H20N3OS+
Molecular Weight422.53 g/mol
Exact Mass422.13
IUPAC Name2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole
SMILESCN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc(-c3nc4ccccc4o3)ccc21
InChIInChI=1S/C26H20N3OS/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/q+1
InChIKeyUZKXDKNAMZZJGO-UHFFFAOYSA-N
XLogP6.01
TPSA33.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.53
LogP ≤ 56.01
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'}

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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?
The IUPAC name of 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole (CID 10210654) is 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole.
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?
The canonical SMILES for 2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole is CN1/C(=C/c2cc[n+](C)c3ccccc23)Sc2cc(-c3nc4ccccc4o3)ccc21.
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?
The InChIKey is UZKXDKNAMZZJGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N3OS/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/q+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?
2-[(2Z)-3-methyl-2-[(1-methylquinolin-1-ium-4-yl)methylidene]-1,3-benzothiazol-6-yl]-1,3-benzoxazole has a molecular weight of 422.53 g/mol, XLogP of 6.01, 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 is sourced from PubChem (CID 10210654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).