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

C26H22FN3O2S — CID 66991886

IUPAC2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole
SMILESCOc1cc2nc(-c3ccccc3)nc(C(C)=C3Sc4ccc(F)cc4N3C)c2cc1OC
InChIInChI=1S/C26H22FN3O2S/c1-15(26-30(2)20-12-17(27)10-11-23(20)33-26)24-18-13-21(31-3)22(32-4)14-19(18)28-25(29-24)16-8-6-5-7-9-16/h5-14H,1-4H3
InChIKeyOTHDKDIMQSAAGU-UHFFFAOYSA-N
MW459.55 g/mol
LogP6.38
Rot. Bonds4

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

2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole (PubChem CID 66991886) has the molecular formula C26H22FN3O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole
PubChem CID66991886
Molecular FormulaC26H22FN3O2S
Molecular Weight459.55 g/mol
Exact Mass459.14
IUPAC Name2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole
SMILESCOc1cc2nc(-c3ccccc3)nc(C(C)=C3Sc4ccc(F)cc4N3C)c2cc1OC
InChIInChI=1S/C26H22FN3O2S/c1-15(26-30(2)20-12-17(27)10-11-23(20)33-26)24-18-13-21(31-3)22(32-4)14-19(18)28-25(29-24)16-8-6-5-7-9-16/h5-14H,1-4H3
InChIKeyOTHDKDIMQSAAGU-UHFFFAOYSA-N
XLogP6.38
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.55
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
The IUPAC name of 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole (CID 66991886) is 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole.
What is the SMILES notation for 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
The canonical SMILES for 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole is COc1cc2nc(-c3ccccc3)nc(C(C)=C3Sc4ccc(F)cc4N3C)c2cc1OC.
What is the InChIKey of 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
The InChIKey is OTHDKDIMQSAAGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O2S/c1-15(26-30(2)20-12-17(27)10-11-23(20)33-26)24-18-13-21(31-3)22(32-4)14-19(18)28-25(29-24)16-8-6-5-7-9-16/h5-14H,1-4H3.
What are the key properties of 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole?
2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole has a molecular weight of 459.55 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(6,7-dimethoxy-2-phenylquinazolin-4-yl)ethylidene]-5-fluoro-3-methyl-1,3-benzothiazole is sourced from PubChem (CID 66991886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).