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

C26H23FN3O2S+ — CID 66830823

IUPAC2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole
SMILESCOc1cc2c(C=C3Sc4ccc(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 2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole

2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole (PubChem CID 66830823) has the molecular formula C26H23FN3O2S+ and a molecular weight of 460.55 g/mol. Its IUPAC name is 2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole
PubChem CID66830823
Molecular FormulaC26H23FN3O2S+
Molecular Weight460.55 g/mol
Exact Mass460.15
IUPAC Name2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole
SMILESCOc1cc2c(C=C3Sc4ccc(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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Related Compounds

CID 1714
CID 1714
CID 12000646
CID 12000646
CID 16042971
CID 16042971
CID 44156909
CID 44156909
CID 44156917
CID 44156917
CID 44552561
CID 44552561
CID 44552562
CID 44552562
CID 44564954
CID 44564954
CID 46225599
CID 46225599
CID 46225632
CID 46225632
CID 46225634
CID 46225634
CID 46225647
CID 46225647

Frequently Asked Questions

What is the IUPAC name of 2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
The IUPAC name of 2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole (CID 66830823) is 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 2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole is COc1cc2c(C=C3Sc4ccc(F)cc4N3C)nc(-c3ccccc3)[n+](C)c2cc1OC.
What is the InChIKey of 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 2-[(6,7-dimethoxy-1-methyl-2-phenylquinazolin-1-ium-4-yl)methylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
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 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 66830823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).