(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole

C26H23FN3O2S+ — CID 24991004

IUPAC(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole
SMILESCOc1cc2c(/C=C3\Sc4ccc(F)cc4N3C)nc(-c3ccccc3)[n+](C)c2cc1OC
InChIInChI=1S/C26H23FN3O2S/c1-29-21-12-17(27)10-11-24(21)33-25(29)14-19-18-13-22(31-3)23(32-4)15-20(18)30(2)26(28-19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1
InChIKeyAHGXRWSYWNBPTR-UHFFFAOYSA-N
MW460.55 g/mol
LogP5.42
Rot. Bonds4

About (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole

(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole (PubChem CID 24991004) has the molecular formula C26H23FN3O2S+ and a molecular weight of 460.55 g/mol. Its IUPAC name is (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole
PubChem CID24991004
Molecular FormulaC26H23FN3O2S+
Molecular Weight460.55 g/mol
Exact Mass460.15
IUPAC Name(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole
SMILESCOc1cc2c(/C=C3\Sc4ccc(F)cc4N3C)nc(-c3ccccc3)[n+](C)c2cc1OC
InChIInChI=1S/C26H23FN3O2S/c1-29-21-12-17(27)10-11-24(21)33-25(29)14-19-18-13-22(31-3)23(32-4)15-20(18)30(2)26(28-19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1
InChIKeyAHGXRWSYWNBPTR-UHFFFAOYSA-N
XLogP5.42
TPSA38.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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]-5-fluoro-3-methyl-1,3-benzothiazole?
The IUPAC name of (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole (CID 24991004) is (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole.
What is the SMILES notation for (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
The canonical SMILES for (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole is COc1cc2c(/C=C3\Sc4ccc(F)cc4N3C)nc(-c3ccccc3)[n+](C)c2cc1OC.
What is the InChIKey of (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
The InChIKey is AHGXRWSYWNBPTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN3O2S/c1-29-21-12-17(27)10-11-24(21)33-25(29)14-19-18-13-22(31-3)23(32-4)15-20(18)30(2)26(28-19)16-8-6-5-7-9-16/h5-15H,1-4H3/q+1.
What are the key properties of (2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
(2Z)-2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole has a molecular weight of 460.55 g/mol, XLogP of 5.42, 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]-5-fluoro-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 24991004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).