(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

C26H24IN3O2S — CID 24990658

IUPAC(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCOc1cc2c(/C=C3\Sc4ccccc4N3C)nc(-c3ccccc3)[n+](C)c2cc1OC.[I-]
InChIInChI=1S/C26H24N3O2S.HI/c1-28-20-12-8-9-13-24(20)32-25(28)15-19-18-14-22(30-3)23(31-4)16-21(18)29(2)26(27-19)17-10-6-5-7-11-17;/h5-16H,1-4H3;1H/q+1;/p-1
InChIKeyYBNTVBGGZNZFKW-UHFFFAOYSA-M
MW569.47 g/mol
LogP2.29
Rot. Bonds4

About (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide

(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (PubChem CID 24990658) has the molecular formula C26H24IN3O2S and a molecular weight of 569.47 g/mol. Its IUPAC name is (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.

Molecular Properties

Compound Name(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
PubChem CID24990658
Molecular FormulaC26H24IN3O2S
Molecular Weight569.47 g/mol
Exact Mass569.06
IUPAC Name(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide
SMILESCOc1cc2c(/C=C3\Sc4ccccc4N3C)nc(-c3ccccc3)[n+](C)c2cc1OC.[I-]
InChIInChI=1S/C26H24N3O2S.HI/c1-28-20-12-8-9-13-24(20)32-25(28)15-19-18-14-22(30-3)23(31-4)16-21(18)29(2)26(27-19)17-10-6-5-7-11-17;/h5-16H,1-4H3;1H/q+1;/p-1
InChIKeyYBNTVBGGZNZFKW-UHFFFAOYSA-M
XLogP2.29
TPSA38.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The IUPAC name of (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide (CID 24990658) is (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide.
What is the SMILES notation for (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The canonical SMILES for (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is COc1cc2c(/C=C3\Sc4ccccc4N3C)nc(-c3ccccc3)[n+](C)c2cc1OC.[I-].
What is the InChIKey of (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
The InChIKey is YBNTVBGGZNZFKW-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H24N3O2S.HI/c1-28-20-12-8-9-13-24(20)32-25(28)15-19-18-14-22(30-3)23(31-4)16-21(18)29(2)26(27-19)17-10-6-5-7-11-17;/h5-16H,1-4H3;1H/q+1;/p-1.
What are the key properties of (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide?
(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide has a molecular weight of 569.47 g/mol, XLogP of 2.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-3-methyl-1,3-benzothiazole iodide is sourced from PubChem (CID 24990658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).